# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 11:59:40 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)c2cc1OC
#
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
 MT3  MT3  2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one  ligand  61  37  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MT3
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
 MT3  N1    N  NR6   0  -0.537    4.9695   1.7644  -0.8494
 MT3  N3    N  N     0  -0.449   -5.2824   2.2316   1.4129
 MT3  C4    C  CR16  0  -0.269    8.9877  -2.7079   1.3939
 MT3  C5    C  CR16  0  -0.242    8.8347  -2.5762   0.0198
 MT3  C6    C  CR16  0  -0.303    8.2365  -1.4398  -0.5078
 MT3  C7    C  CR6   0  -0.181    2.9372   0.5375  -0.5752
 MT3  C8    C  CR6   0   0.565    3.5726   1.7715  -0.9707
 MT3  C10   C  CR16  0  -0.062    3.7244  -0.4771  -0.1270
 MT3  C13   C  CR16  0  -0.476    0.7955  -0.1635   0.4460
 MT3  C15   C  CR16  0  -0.300    0.7385   0.8200  -1.7453
 MT3  C17   C  CR66  0  -0.008   -4.8134   0.2623   0.0680
 MT3  C20   C  CR6   0   0.331   -7.5089  -0.4398   0.3625
 MT3  C21   C  CR16  0  -0.453   -7.0404   0.7061   0.9438
 MT3  C22   C  CR66  0   0.204   -5.6836   1.0885   0.8124
 MT3  C24   C  CR16  0  -0.426   -3.0642   1.8375   0.5801
 MT3  C26   C  CH3   0  -0.442   -6.3774  -3.2438  -1.6711
 MT3  C27   C  CH3   0  -0.440   -9.7002  -0.1287   1.1817
 MT3  O2    O  O2    0  -0.454   -8.7679  -0.8839   0.4311
 MT3  C19   C  CR6   0   0.344   -6.6204  -1.2734  -0.3937
 MT3  O1    O  O2    0  -0.458   -7.1909  -2.3677  -0.9151
 MT3  C18   C  CR16  0  -0.459   -5.3062  -0.9230  -0.5310
 MT3  C23   C  CR16  0  -0.091   -4.0256   2.5735   1.2891
 MT3  C25   C  CR6   0   0.437   -3.4661   0.6759  -0.0305
 MT3  C11   C  CR6   0   0.152   -1.3023   0.0861  -0.7160
 MT3  C12   C  CR6   0   0.534   -0.5715  -0.3240   0.3877
 MT3  F1    F  F     0  -0.299   -1.2221  -0.8684   1.4213
 MT3  C16   C  CR16  0  -0.290   -0.6376   0.6603  -1.7855
 MT3  C14   C  CR6   0   0.115    1.4721   0.4112  -0.6308
 MT3  O4    O  O     0  -0.468    2.9867   2.7639  -1.3714
 MT3  C29   C  CH3   0  -0.556    5.6917   2.9743  -1.2315
 MT3  N2    N  N     0  -0.437    5.0671  -0.4122  -0.0148
 MT3  C9    C  CR6   0   0.541    5.6490   0.6904  -0.3693
 MT3  C1    C  CR6   0   0.170    7.7856  -0.4236   0.3277
 MT3  C2    C  CR16  0  -0.302    7.9452  -0.5617   1.7024
 MT3  C3    C  CR16  0  -0.243    8.5422  -1.6961   2.2348
 MT3  H4    H  HCR6  0   0.255    9.4554  -3.5919   1.8072
 MT3  H5    H  HCR6  0   0.255    9.1835  -3.3581  -0.6424
 MT3  H6    H  HCR6  0   0.250    8.1218  -1.3411  -1.5811
 MT3  H10   H  HCR6  0   0.277    3.2791  -1.4235   0.1617
 MT3  H13   H  HCR6  0   0.287    1.3248  -0.4753   1.3377
 MT3  H15   H  HCR6  0   0.265    1.2371   1.2550  -2.5987
 MT3  H21   H  HCR6  0   0.286   -7.6845   1.3532   1.5236
 MT3  H24   H  HCR6  0   0.286   -2.0486   2.2038   0.5247
 MT3  H26   H  HCH3  0   0.264   -7.0201  -4.0564  -1.9994
 MT3  H26A  H  HCH3  0   0.232   -5.9546  -2.7471  -2.5482
 MT3  H26B  H  HCH3  0   0.232   -5.5621  -3.6556  -1.0708
 MT3  H28   H  HCH2  0   0.303    7.5670   1.0275  -1.2285
 MT3  H28A  H  HCH2  0   0.301    7.3784   1.6749   0.3777
 MT3  H27   H  HCH3  0   0.265  -10.6455  -0.6616   1.1245
 MT3  H27A  H  HCH3  0   0.234   -9.4011  -0.0463   2.2294
 MT3  H27B  H  HCH3  0   0.233   -9.8325   0.8755   0.7711
 MT3  H18   H  HCR6  0   0.290   -4.6303  -1.5471  -1.0979
 MT3  H23   H  HCR6  0   0.263   -3.7196   3.4949   1.7728
 MT3  H16   H  HCR6  0   0.288   -1.2003   0.9767  -2.6542
 MT3  H29   H  HCH3  0   0.292    4.9962   3.6754  -1.6746
 MT3  H29A  H  HCH3  0   0.271    6.1496   3.4385  -0.3603
 MT3  H29B  H  HCH3  0   0.270    6.4617   2.7423  -1.9632
 MT3  H2    H  HCR6  0   0.249    7.6026   0.2262   2.3630
 MT3  H3    H  HCR6  0   0.255    8.6620  -1.7890   3.3067
 MT3  C28   C  CH2   0  -0.656    7.1430   0.8061  -0.2445
 MT3  O3    O  O2    0  -0.496   -2.6532  -0.1219  -0.7606

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
 MT3  N1   C8    single    1.402  0.020  1.402
 MT3  N1   C29   single    1.460  0.020  1.460
 MT3  N1   C9    single    1.359  0.020  1.359
 MT3  N3   C22   aromatic  1.352  0.020  1.352
 MT3  N3   C23   aromatic  1.308  0.020  1.308
 MT3  C4   C5    aromatic  1.389  0.020  1.389
 MT3  C4   C3    aromatic  1.389  0.020  1.389
 MT3  C5   C6    aromatic  1.388  0.020  1.388
 MT3  C6   C1    aromatic  1.391  0.020  1.391
 MT3  C7   C8    single    1.443  0.020  1.443
 MT3  C7   C10   double    1.360  0.020  1.360
 MT3  C7   C14   single    1.472  0.020  1.472
 MT3  C8   O4    double    1.220  0.020  1.220
 MT3  C10  N2    single    1.349  0.020  1.349
 MT3  C13  C12   aromatic  1.378  0.020  1.378
 MT3  C13  C14   aromatic  1.396  0.020  1.396
 MT3  C15  C16   aromatic  1.386  0.020  1.386
 MT3  C15  C14   aromatic  1.395  0.020  1.395
 MT3  C17  C22   aromatic  1.412  0.020  1.412
 MT3  C17  C18   aromatic  1.417  0.020  1.417
 MT3  C17  C25   aromatic  1.413  0.020  1.413
 MT3  C20  C21   aromatic  1.368  0.020  1.368
 MT3  C20  O2    single    1.337  0.020  1.337
 MT3  C20  C19   aromatic  1.434  0.020  1.434
 MT3  C21  C22   aromatic  1.416  0.020  1.416
 MT3  C24  C23   aromatic  1.403  0.020  1.403
 MT3  C24  C25   aromatic  1.372  0.020  1.372
 MT3  C26  O1    single    1.415  0.020  1.415
 MT3  C28  C9    single    1.504  0.020  1.504
 MT3  C28  C1    single    1.501  0.020  1.501
 MT3  C27  O2    single    1.415  0.020  1.415
 MT3  C19  O1    single    1.340  0.020  1.340
 MT3  C19  C18   aromatic  1.367  0.020  1.367
 MT3  C25  O3    single    1.353  0.020  1.353
 MT3  O3   C11   single    1.368  0.020  1.368
 MT3  C11  C12   aromatic  1.386  0.020  1.386
 MT3  C11  C16   aromatic  1.384  0.020  1.384
 MT3  C12  F1    single    1.337  0.020  1.337
 MT3  N2   C9    double    1.296  0.020  1.296
 MT3  C1   C2    aromatic  1.391  0.020  1.391
 MT3  C2   C3    aromatic  1.388  0.020  1.388
 MT3  C4   H4    single    0.930  0.020  1.080
 MT3  C5   H5    single    0.930  0.020  1.080
 MT3  C6   H6    single    0.930  0.020  1.080
 MT3  C10  H10   single    0.930  0.020  1.080
 MT3  C13  H13   single    0.930  0.020  1.080
 MT3  C15  H15   single    0.930  0.020  1.080
 MT3  C21  H21   single    0.930  0.020  1.080
 MT3  C24  H24   single    0.930  0.020  1.080
 MT3  C26  H26   single    0.970  0.020  1.090
 MT3  C26  H26A  single    0.970  0.020  1.090
 MT3  C26  H26B  single    0.970  0.020  1.090
 MT3  C28  H28   single    0.970  0.020  1.090
 MT3  C28  H28A  single    0.970  0.020  1.090
 MT3  C27  H27   single    0.970  0.020  1.090
 MT3  C27  H27A  single    0.970  0.020  1.090
 MT3  C27  H27B  single    0.970  0.020  1.090
 MT3  C18  H18   single    0.930  0.020  1.080
 MT3  C23  H23   single    0.930  0.020  1.080
 MT3  C16  H16   single    0.930  0.020  1.080
 MT3  C29  H29   single    0.970  0.020  1.090
 MT3  C29  H29A  single    0.970  0.020  1.090
 MT3  C29  H29B  single    0.970  0.020  1.090
 MT3  C2   H2    single    0.930  0.020  1.080
 MT3  C3   H3    single    0.930  0.020  1.080

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
 MT3  C9    N1   C29   120.01  3.000
 MT3  C9    N1   C8    122.20  3.000
 MT3  C29   N1   C8    117.77  3.000
 MT3  C23   N3   C22   117.64  3.000
 MT3  H4    C4   C3    120.16  3.000
 MT3  H4    C4   C5    120.19  3.000
 MT3  C3    C4   C5    119.64  3.000
 MT3  H5    C5   C6    119.84  3.000
 MT3  H5    C5   C4    120.08  3.000
 MT3  C6    C5   C4    120.07  3.000
 MT3  H6    C6   C1    119.61  3.000
 MT3  H6    C6   C5    119.76  3.000
 MT3  C1    C6   C5    120.63  3.000
 MT3  C14   C7   C10   121.64  3.000
 MT3  C14   C7   C8    120.09  3.000
 MT3  C10   C7   C8    118.25  3.000
 MT3  O4    C8   C7    125.03  3.000
 MT3  O4    C8   N1    120.73  3.000
 MT3  C7    C8   N1    114.24  3.000
 MT3  H10   C10  N2    115.36  3.000
 MT3  H10   C10  C7    120.06  3.000
 MT3  N2    C10  C7    124.58  3.000
 MT3  H13   C13  C14   121.13  3.000
 MT3  H13   C13  C12   119.10  3.000
 MT3  C14   C13  C12   119.77  3.000
 MT3  H15   C15  C14   120.42  3.000
 MT3  H15   C15  C16   118.81  3.000
 MT3  C14   C15  C16   120.76  3.000
 MT3  C25   C17  C18   123.18  3.000
 MT3  C25   C17  C22   116.94  3.000
 MT3  C18   C17  C22   119.88  3.000
 MT3  C19   C20  O2    114.67  3.000
 MT3  C19   C20  C21   119.93  3.000
 MT3  O2    C20  C21   125.39  3.000
 MT3  H21   C21  C22   117.32  3.000
 MT3  H21   C21  C20   121.67  3.000
 MT3  C22   C21  C20   121.01  3.000
 MT3  C21   C22  C17   118.78  3.000
 MT3  C21   C22  N3    118.13  3.000
 MT3  C17   C22  N3    123.09  3.000
 MT3  H24   C24  C25   122.62  3.000
 MT3  H24   C24  C23   119.46  3.000
 MT3  C25   C24  C23   117.92  3.000
 MT3  H26B  C26  H26A  108.87  3.000
 MT3  H26B  C26  H26   108.98  3.000
 MT3  H26A  C26  H26   109.03  3.000
 MT3  H26B  C26  O1    111.64  3.000
 MT3  H26A  C26  O1    111.71  3.000
 MT3  H26   C26  O1    106.52  3.000
 MT3  H27B  C27  H27A  108.91  3.000
 MT3  H27B  C27  H27   109.00  3.000
 MT3  H27A  C27  H27   109.00  3.000
 MT3  H27B  C27  O2    111.76  3.000
 MT3  H27A  C27  O2    111.62  3.000
 MT3  H27   C27  O2    106.47  3.000
 MT3  C27   O2   C20   118.06  3.000
 MT3  C18   C19  O1    125.43  3.000
 MT3  C18   C19  C20   119.97  3.000
 MT3  O1    C19  C20   114.60  3.000
 MT3  C19   O1   C26   117.97  3.000
 MT3  H18   C18  C19   120.39  3.000
 MT3  H18   C18  C17   119.18  3.000
 MT3  C19   C18  C17   120.43  3.000
 MT3  H23   C23  C24   118.54  3.000
 MT3  H23   C23  N3    116.79  3.000
 MT3  C24   C23  N3    124.68  3.000
 MT3  O3    C25  C24   124.28  3.000
 MT3  O3    C25  C17   115.98  3.000
 MT3  C24   C25  C17   119.73  3.000
 MT3  C16   C11  C12   119.01  3.000
 MT3  C16   C11  O3    120.83  3.000
 MT3  C12   C11  O3    120.12  3.000
 MT3  F1    C12  C11   118.65  3.000
 MT3  F1    C12  C13   119.84  3.000
 MT3  C11   C12  C13   121.50  3.000
 MT3  H16   C16  C11   119.46  3.000
 MT3  H16   C16  C15   120.39  3.000
 MT3  C11   C16  C15   120.15  3.000
 MT3  C15   C14  C13   118.81  3.000
 MT3  C15   C14  C7    121.90  3.000
 MT3  C13   C14  C7    119.27  3.000
 MT3  H29B  C29  H29A  109.37  3.000
 MT3  H29B  C29  H29   108.53  3.000
 MT3  H29A  C29  H29   108.77  3.000
 MT3  H29B  C29  N1    110.47  3.000
 MT3  H29A  C29  N1    110.62  3.000
 MT3  H29   C29  N1    109.03  3.000
 MT3  C9    N2   C10   117.72  3.000
 MT3  N2    C9   C28   119.26  3.000
 MT3  N2    C9   N1    123.00  3.000
 MT3  C28   C9   N1    117.74  3.000
 MT3  C2    C1   C28   120.48  3.000
 MT3  C2    C1   C6    118.95  3.000
 MT3  C28   C1   C6    120.56  3.000
 MT3  H2    C2   C3    119.76  3.000
 MT3  H2    C2   C1    119.61  3.000
 MT3  C3    C2   C1    120.64  3.000
 MT3  H3    C3   C2    119.83  3.000
 MT3  H3    C3   C4    120.10  3.000
 MT3  C2    C3   C4    120.07  3.000
 MT3  H28A  C28  H28   105.51  3.000
 MT3  H28A  C28  C1    109.98  3.000
 MT3  H28   C28  C1    110.05  3.000
 MT3  H28A  C28  C9    108.79  3.000
 MT3  H28   C28  C9    109.02  3.000
 MT3  C1    C28  C9    113.21  3.000
 MT3  C11   O3   C25   119.09  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
 MT3  CONST_01  C18  C17  C22  N3    180.00   0.0  0
 MT3  CONST_02  C25  C17  C22  N3      0.00   0.0  0
 MT3  CONST_03  C20  C21  C22  N3    180.00   0.0  0
 MT3  CONST_04  C25  C24  C23  N3      0.00   0.0  0
 MT3  CONST_05  C1   C6   C5   C4      0.00   0.0  0
 MT3  CONST_06  C1   C2   C3   C4      0.00   0.0  0
 MT3  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 MT3  CONST_08  C2   C1   C6   C5      0.00   0.0  0
 MT3  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 MT3  CONST_10  C3   C2   C1   C6      0.00   0.0  0
 MT3  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 MT3  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 MT3  CONST_13  C12  C11  C16  C15     0.00   0.0  0
 MT3  CONST_14  C12  C13  C14  C15     0.00   0.0  0
 MT3  CONST_15  C23  N3   C22  C17     0.00   0.0  0
 MT3  CONST_16  C20  C21  C22  C17     0.00   0.0  0
 MT3  CONST_17  C20  C19  C18  C17     0.00   0.0  0
 MT3  CONST_18  C23  C24  C25  C17     0.00   0.0  0
 MT3  CONST_19  C18  C19  C20  C21     0.00   0.0  0
 MT3  CONST_20  C23  N3   C22  C21   180.00   0.0  0
 MT3  CONST_21  C18  C17  C22  C21     0.00   0.0  0
 MT3  CONST_22  C25  C17  C22  C21   180.00   0.0  0
 MT3  CONST_23  C24  C23  N3   C22     0.00   0.0  0
 MT3  CONST_24  C19  C18  C17  C22     0.00   0.0  0
 MT3  CONST_25  C24  C25  C17  C22     0.00   0.0  0
 MT3  CONST_26  C19  C20  C21  C22     0.00   0.0  0
 MT3  CONST_27  C18  C17  C25  C24   180.00   0.0  0
 MT3  CONST_28  C25  C17  C18  C19   180.00   0.0  0
 MT3  CONST_29  C14  C13  C12  C11     0.00   0.0  0
 MT3  CONST_30  C14  C15  C16  C11     0.00   0.0  0
 MT3  CONST_31  C12  C13  C14  C7    180.00   0.0  0
 MT3  CONST_32  C16  C15  C14  C7    180.00   0.0  0
 MT3  CONST_33  C10  N2   C9   N1      0.00   0.0  0
 MT3  CONST_34  C9   N1   C8   C7      0.00   0.0  0
 MT3  CONST_35  N2   C9   N1   C8      0.00   0.0  0
 MT3  CONST_36  C28  C1   C6   C5    180.00   0.0  0
 MT3  CONST_37  O3   C11  C12  C13   180.00   0.0  0
 MT3  CONST_38  O3   C11  C16  C15   180.00   0.0  0
 MT3  CONST_39  O1   C19  C18  C17   180.00   0.0  0
 MT3  CONST_40  O1   C19  C20  C21   180.00   0.0  0
 MT3  CONST_41  O3   C25  C17  C22   180.00   0.0  0
 MT3  CONST_42  O2   C20  C21  C22   180.00   0.0  0
 MT3  CONST_43  C3   C2   C1   C28   180.00   0.0  0
 MT3  CONST_44  C18  C19  C20  O2    180.00   0.0  0
 MT3  CONST_45  O3   C25  C17  C18     0.00   0.0  0
 MT3  CONST_46  O3   C25  C24  C23   180.00   0.0  0
 MT3  CONST_47  C14  C13  C12  F1    180.00   0.0  0
 MT3  CONST_48  C16  C11  C12  F1    180.00   0.0  0
 MT3  CONST_49  C29  N1   C8   C7    180.00   0.0  0
 MT3  CONST_50  C28  C9   N1   C8    180.00   0.0  0
 MT3  CONST_51  C28  C9   N2   C10   180.00   0.0  0
 MT3  CONST_52  C9   N1   C8   O4    180.00   0.0  0
 MT3  CONST_53  N2   C9   N1   C29   180.00   0.0  0
 MT3  CONST_54  H21  C21  C22  N3      0.00   0.0  0
 MT3  CONST_55  H24  C24  C23  N3    180.00   0.0  0
 MT3  CONST_56  H6   C6   C5   C4    180.00   0.0  0
 MT3  CONST_57  H2   C2   C3   C4    180.00   0.0  0
 MT3  CONST_58  H3   C3   C4   C5    180.00   0.0  0
 MT3  CONST_59  H4   C4   C5   C6    180.00   0.0  0
 MT3  CONST_60  H13  C13  C14  C7      0.00   0.0  0
 MT3  CONST_61  H15  C15  C14  C7      0.00   0.0  0
 MT3  CONST_62  H18  C18  C19  C20   180.00   0.0  0
 MT3  CONST_63  H23  C23  N3   C22   180.00   0.0  0
 MT3  CONST_64  H16  C16  C11  C12   180.00   0.0  0
 MT3  CONST_65  H5   C5   C6   C1    180.00   0.0  0
 MT3  CONST_66  C29  N1   C9   C28     0.00   0.0  0
 MT3  CONST_67  C29  N1   C8   O4      0.00   0.0  0
 MT3  Var_01    C13  C14  C7   C8   -134.81  30.0  2
 MT3  Var_02    C1   C28  C9   N1    178.54  30.0  2
 MT3  Var_03    C9   C28  C1   C6     91.14  30.0  2
 MT3  Var_04    C12  C11  O3   C25    76.03  30.0  2
 MT3  Var_05    C18  C19  O1   C26     0.11  30.0  2
 MT3  Var_06    C19  C20  O2   C27   178.83  30.0  1
 MT3  Var_07    H29  C29  N1   C8     -6.67  30.0  3
 MT3  Var_08    H27  C27  O2   C20  -179.10  30.0  3
 MT3  Var_09    H26  C26  O1   C19   179.98  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
 MT3  plan-1  N1   0.020
 MT3  plan-1  C7   0.020
 MT3  plan-1  C8   0.020
 MT3  plan-1  C10  0.020
 MT3  plan-1  C14  0.020
 MT3  plan-1  O4   0.020
 MT3  plan-1  C29  0.020
 MT3  plan-1  N2   0.020
 MT3  plan-1  C9   0.020
 MT3  plan-1  H10  0.020
 MT3  plan-1  C28  0.020
 MT3  plan-2  C4   0.020
 MT3  plan-2  C5   0.020
 MT3  plan-2  C6   0.020
 MT3  plan-2  C1   0.020
 MT3  plan-2  C2   0.020
 MT3  plan-2  C3   0.020
 MT3  plan-2  H4   0.020
 MT3  plan-2  H5   0.020
 MT3  plan-2  H6   0.020
 MT3  plan-2  H2   0.020
 MT3  plan-2  H3   0.020
 MT3  plan-2  C28  0.020
 MT3  plan-3  C7   0.020
 MT3  plan-3  C13  0.020
 MT3  plan-3  C15  0.020
 MT3  plan-3  C11  0.020
 MT3  plan-3  C12  0.020
 MT3  plan-3  F1   0.020
 MT3  plan-3  C16  0.020
 MT3  plan-3  C14  0.020
 MT3  plan-3  H13  0.020
 MT3  plan-3  H15  0.020
 MT3  plan-3  H16  0.020
 MT3  plan-3  O3   0.020
 MT3  plan-4  N3   0.020
 MT3  plan-4  C17  0.020
 MT3  plan-4  C20  0.020
 MT3  plan-4  C21  0.020
 MT3  plan-4  C22  0.020
 MT3  plan-4  C24  0.020
 MT3  plan-4  O2   0.020
 MT3  plan-4  C19  0.020
 MT3  plan-4  O1   0.020
 MT3  plan-4  C18  0.020
 MT3  plan-4  C23  0.020
 MT3  plan-4  C25  0.020
 MT3  plan-4  H21  0.020
 MT3  plan-4  H24  0.020
 MT3  plan-4  H18  0.020
 MT3  plan-4  H23  0.020
 MT3  plan-4  O3   0.020

