# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 12:19:02 2022
#   Inital geometry file: a 140 line input string
#   Ligand name: (2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\C(c1ccc(F)cc1Cl)=C(c2ccc(\C=C\C(O)=O)cc2)/c3ccc4n[nH]cc4c3
#
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
 7I0  7I0  "(2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid"  ligand  51  32  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7I0
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
 7I0  C4    C   CR6    0   0.519  -6.7337   -8.2578  -18.9302
 7I0  C5    C   CR16   0  -0.393  -6.7528   -9.4283  -19.6637
 7I0  C6    C   CR16   0  -0.281  -5.6114   -9.7776  -20.3636
 7I0  C8    C   CH2    0  -0.505  -3.4240   -9.4270  -22.5845
 7I0  C10   C   C      0   0.053  -2.1308   -9.8165  -20.4520
 7I0  C15   C   CR16   0  -0.270  -2.9786  -10.5864  -18.2051
 7I0  C17   C   CR6    0   0.140  -1.8412   -9.9778  -16.1558
 7I0  C20   C   C1     0  -0.255  -1.7047   -9.9610  -14.6993
 7I0  C21   C   C1     0  -0.433  -2.5856  -10.4066  -13.8000
 7I0  C22   C   C      0   0.399  -2.3593  -10.3286  -12.3041
 7I0  C24   C   CR6    0  -0.009  -0.8790  -10.1601  -21.1683
 7I0  C26   C   CR16   0  -0.278   0.8320  -11.8669  -21.5822
 7I0  C28   C   CR56   0  -0.082   0.9681   -9.6300  -22.5921
 7I0  O24   O   O      0  -0.594  -1.2876   -9.8308  -11.9040
 7I0  O23   O   OC    -1  -0.608  -3.2895  -10.7784  -11.6034
 7I0  C18   C   CR16   0  -0.300  -0.8843   -9.3191  -16.9318
 7I0  C19   C   CR16   0  -0.275  -0.9779   -9.2816  -18.3125
 7I0  C16   C   CR16   0  -0.311  -2.8839  -10.6259  -16.8262
 7I0  C14   C   CR6    0   0.015  -2.0406   -9.8945  -18.9749
 7I0  C9    C   CH3    0  -0.662  -3.5826   -8.0187  -23.1538
 7I0  C1    C   CR6    0   0.091  -4.4522   -9.0018  -20.3341
 7I0  C2    C   CR6    0  -0.078  -4.5003   -7.8157  -19.6052
 7I0  CL12  CL  CL     0  -0.112  -3.1389   -6.7488  -19.5827
 7I0  C3    C   CR16   0  -0.358  -5.6286   -7.4330  -18.8919
 7I0  F11   F   F      0  -0.309  -7.8256   -7.9052  -18.2383
 7I0  C29   C   CR16   0  -0.354  -0.2345   -9.2464  -21.9604
 7I0  C32   C   CR15   0  -0.021   1.8792   -9.0091  -23.4415
 7I0  N31   N   NR15   0  -0.402   2.8177   -9.9265  -23.6876
 7I0  N30   N   N      0  -0.311   2.6377  -11.0971  -23.0943
 7I0  C27   C   CR56   0   0.235   1.5017  -10.9369  -22.4115
 7I0  C25   C   CR16   0  -0.284  -0.3225  -11.4648  -20.9778
 7I0  H1    H   HCR6   0   0.284  -7.6346  -10.0544  -19.6841
 7I0  H2    H   HCR6   0   0.274  -5.6072  -10.6982  -20.9335
 7I0  H3    H   HCH2   0   0.244  -4.3202  -10.0048  -22.8347
 7I0  H4    H   HCH2   0   0.247  -2.5886   -9.9311  -23.0692
 7I0  H5    H   HCR6   0   0.256  -3.7871  -11.1156  -18.6921
 7I0  H6    H   H      0   0.232  -0.7853   -9.5170  -14.3280
 7I0  H7    H   H      0   0.224  -3.5264  -10.8449  -14.1219
 7I0  H8    H   HCR6   0   0.255   1.2264  -12.8637  -21.4331
 7I0  H10   H   HCR6   0   0.249  -0.0560   -8.8211  -16.4413
 7I0  H11   H   HCR6   0   0.247  -0.2215   -8.7563  -18.8826
 7I0  H12   H   HCR6   0   0.246  -3.6302  -11.1776  -16.2684
 7I0  H13   H   HCH3   0   0.235  -3.7428   -8.0599  -24.2313
 7I0  H14   H   HCH3   0   0.227  -4.4358   -7.4996  -22.7149
 7I0  H15   H   HCH3   0   0.228  -2.6956   -7.4117  -22.9706
 7I0  H16   H   HCR6   0   0.298  -5.6476   -6.5105  -18.3269
 7I0  H17   H   HCR6   0   0.255  -0.6353   -8.2486  -22.0899
 7I0  H18   H   HCR5   0   0.294   1.9181   -8.0207  -23.8684
 7I0  H19   H   HNR5   0   0.429   3.6279   -9.7957  -24.2758
 7I0  H20   H   HCR6   0   0.250  -0.8512  -12.1573  -20.3340
 7I0  C7    C   C      0   0.061  -3.2529   -9.4419  -21.0898

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
 7I0  N31   C32  aromatic  1.335  0.020  1.335
 7I0  N31   N30  aromatic  1.325  0.020  1.325
 7I0  C32   C28  aromatic  1.392  0.020  1.392
 7I0  C9    C8   single    1.527  0.020  1.527
 7I0  N30   C27  aromatic  1.335  0.020  1.335
 7I0  C8    C7   single    1.504  0.020  1.504
 7I0  C28   C27  aromatic  1.423  0.020  1.423
 7I0  C28   C29  aromatic  1.412  0.020  1.412
 7I0  C27   C26  aromatic  1.415  0.020  1.415
 7I0  C29   C24  aromatic  1.370  0.020  1.370
 7I0  C26   C25  aromatic  1.364  0.020  1.364
 7I0  C7    C1   single    1.484  0.020  1.484
 7I0  C7    C10  double    1.344  0.020  1.344
 7I0  C24   C25  aromatic  1.431  0.020  1.431
 7I0  C24   C10  single    1.483  0.020  1.483
 7I0  C1    C6   aromatic  1.395  0.020  1.395
 7I0  C1    C2   aromatic  1.393  0.020  1.393
 7I0  C10   C14  single    1.482  0.020  1.482
 7I0  C6    C5   aromatic  1.384  0.020  1.384
 7I0  CL12  C2   single    1.730  0.020  1.730
 7I0  C2    C3   aromatic  1.389  0.020  1.389
 7I0  C5    C4   aromatic  1.381  0.020  1.381
 7I0  C3    C4   aromatic  1.380  0.020  1.380
 7I0  C4    F11  single    1.340  0.020  1.340
 7I0  C14   C19  aromatic  1.394  0.020  1.394
 7I0  C14   C15  aromatic  1.397  0.020  1.397
 7I0  C19   C18  aromatic  1.384  0.020  1.384
 7I0  C15   C16  aromatic  1.383  0.020  1.383
 7I0  C18   C17  aromatic  1.397  0.020  1.397
 7I0  C16   C17  aromatic  1.399  0.020  1.399
 7I0  C17   C20  single    1.463  0.020  1.463
 7I0  C20   C21  double    1.335  0.020  1.335
 7I0  C21   C22  single    1.515  0.020  1.515
 7I0  C22   O24  deloc     1.248  0.020  1.248
 7I0  C22   O23  deloc     1.248  0.020  1.248
 7I0  C5    H1   single    0.930  0.020  1.080
 7I0  C6    H2   single    0.930  0.020  1.080
 7I0  C8    H3   single    0.970  0.020  1.090
 7I0  C8    H4   single    0.970  0.020  1.090
 7I0  C15   H5   single    0.930  0.020  1.080
 7I0  C20   H6   single    0.930  0.020  1.080
 7I0  C21   H7   single    0.930  0.020  1.080
 7I0  C26   H8   single    0.930  0.020  1.080
 7I0  C18   H10  single    0.930  0.020  1.080
 7I0  C19   H11  single    0.930  0.020  1.080
 7I0  C16   H12  single    0.930  0.020  1.080
 7I0  C9    H13  single    0.970  0.020  1.090
 7I0  C9    H14  single    0.970  0.020  1.090
 7I0  C9    H15  single    0.970  0.020  1.090
 7I0  C3    H16  single    0.930  0.020  1.080
 7I0  C29   H17  single    0.930  0.020  1.080
 7I0  C32   H18  single    0.930  0.020  1.080
 7I0  N31   H19  single    0.860  0.020  1.020
 7I0  C25   H20  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
 7I0  F11   C4   C3    118.76  3.000
 7I0  F11   C4   C5    119.07  3.000
 7I0  C3    C4   C5    122.17  3.000
 7I0  H1    C5   C6    121.11  3.000
 7I0  H1    C5   C4    120.78  3.000
 7I0  C6    C5   C4    118.11  3.000
 7I0  H2    C6   C1    118.73  3.000
 7I0  H2    C6   C5    118.96  3.000
 7I0  C1    C6   C5    122.29  3.000
 7I0  H4    C8   H3    106.36  3.000
 7I0  H4    C8   C9    109.90  3.000
 7I0  H3    C8   C9    108.43  3.000
 7I0  H4    C8   C7    110.50  3.000
 7I0  H3    C8   C7    108.35  3.000
 7I0  C9    C8   C7    113.03  3.000
 7I0  C14   C10  C24   114.71  3.000
 7I0  C14   C10  C7    122.58  3.000
 7I0  C24   C10  C7    122.70  3.000
 7I0  H5    C15  C14   119.73  3.000
 7I0  H5    C15  C16   119.08  3.000
 7I0  C14   C15  C16   121.18  3.000
 7I0  C16   C17  C18   117.57  3.000
 7I0  C16   C17  C20   123.51  3.000
 7I0  C18   C17  C20   118.92  3.000
 7I0  H6    C20  C21   117.68  3.000
 7I0  H6    C20  C17   115.09  3.000
 7I0  C21   C20  C17   127.23  3.000
 7I0  H7    C21  C22   116.26  3.000
 7I0  H7    C21  C20   120.42  3.000
 7I0  C22   C21  C20   123.32  3.000
 7I0  O23   C22  O24   127.14  3.000
 7I0  O23   C22  C21   115.12  3.000
 7I0  O24   C22  C21   117.74  3.000
 7I0  C25   C24  C29   120.13  3.000
 7I0  C25   C24  C10   118.38  3.000
 7I0  C29   C24  C10   121.46  3.000
 7I0  H8    C26  C25   121.26  3.000
 7I0  H8    C26  C27   120.91  3.000
 7I0  C25   C26  C27   117.82  3.000
 7I0  C27   C28  C32   103.98  3.000
 7I0  C27   C28  C29   120.81  3.000
 7I0  C32   C28  C29   135.21  3.000
 7I0  H10   C18  C19   119.38  3.000
 7I0  H10   C18  C17   119.25  3.000
 7I0  C19   C18  C17   121.36  3.000
 7I0  H11   C19  C14   119.70  3.000
 7I0  H11   C19  C18   119.40  3.000
 7I0  C14   C19  C18   120.90  3.000
 7I0  H12   C16  C17   120.19  3.000
 7I0  H12   C16  C15   118.75  3.000
 7I0  C17   C16  C15   121.05  3.000
 7I0  C19   C14  C15   117.89  3.000
 7I0  C15   C14  C10   122.31  3.000
 7I0  C19   C14  C10   119.79  3.000
 7I0  H15   C9   H14   107.68  3.000
 7I0  H15   C9   H13   107.86  3.000
 7I0  H14   C9   H13   107.50  3.000
 7I0  H15   C9   C8    111.48  3.000
 7I0  H14   C9   C8    111.72  3.000
 7I0  H13   C9   C8    110.42  3.000
 7I0  C2    C1   C7    123.14  3.000
 7I0  C2    C1   C6    117.12  3.000
 7I0  C7    C1   C6    119.72  3.000
 7I0  C3    C2   CL12  117.57  3.000
 7I0  C3    C2   C1    122.11  3.000
 7I0  CL12  C2   C1    120.32  3.000
 7I0  H16   C3   C2    121.17  3.000
 7I0  H16   C3   C4    120.68  3.000
 7I0  C2    C3   C4    118.15  3.000
 7I0  H17   C29  C28   120.80  3.000
 7I0  H17   C29  C24   120.63  3.000
 7I0  C28   C29  C24   118.57  3.000
 7I0  H18   C32  N31   122.14  3.000
 7I0  H18   C32  C28   132.43  3.000
 7I0  N31   C32  C28   105.43  3.000
 7I0  H19   N31  N30   118.98  3.000
 7I0  H19   N31  C32   125.62  3.000
 7I0  N30   N31  C32   115.41  3.000
 7I0  C27   N30  N31   103.81  3.000
 7I0  N30   C27  C28   111.37  3.000
 7I0  C28   C27  C26   120.04  3.000
 7I0  N30   C27  C26   128.59  3.000
 7I0  H20   C25  C26   119.22  3.000
 7I0  H20   C25  C24   118.17  3.000
 7I0  C26   C25  C24   122.61  3.000
 7I0  C1    C7   C10   121.04  3.000
 7I0  C10   C7   C8    124.69  3.000
 7I0  C1    C7   C8    114.27  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
 7I0  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 7I0  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 7I0  CONST_03  C2    C1   C6   C5      0.00   0.0  0
 7I0  CONST_04  C2    C3   C4   C5      0.00   0.0  0
 7I0  CONST_05  C3    C2   C1   C6      0.00   0.0  0
 7I0  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 7I0  CONST_07  C18   C19  C14  C15     0.00   0.0  0
 7I0  CONST_08  C18   C17  C16  C15     0.00   0.0  0
 7I0  CONST_09  C14   C19  C18  C17     0.00   0.0  0
 7I0  CONST_10  C14   C15  C16  C17     0.00   0.0  0
 7I0  CONST_11  C32   C28  C29  C24   180.00   0.0  0
 7I0  CONST_12  C27   C28  C29  C24     0.00   0.0  0
 7I0  CONST_13  C27   C26  C25  C24     0.00   0.0  0
 7I0  CONST_14  N31   N30  C27  C26   180.00   0.0  0
 7I0  CONST_15  C32   C28  C27  C26   180.00   0.0  0
 7I0  CONST_16  C29   C28  C27  C26     0.00   0.0  0
 7I0  CONST_17  C29   C24  C25  C26     0.00   0.0  0
 7I0  CONST_18  N30   N31  C32  C28     0.00   0.0  0
 7I0  CONST_19  N31   N30  C27  C28     0.00   0.0  0
 7I0  CONST_20  C25   C26  C27  C28     0.00   0.0  0
 7I0  CONST_21  C25   C24  C29  C28     0.00   0.0  0
 7I0  CONST_22  C16   C15  C14  C19     0.00   0.0  0
 7I0  CONST_23  C16   C17  C18  C19     0.00   0.0  0
 7I0  CONST_24  N31   C32  C28  C29   180.00   0.0  0
 7I0  CONST_25  N30   C27  C28  C29   180.00   0.0  0
 7I0  CONST_26  C27   N30  N31  C32     0.00   0.0  0
 7I0  CONST_27  N30   C27  C28  C32     0.00   0.0  0
 7I0  CONST_28  C27   C28  C32  N31     0.00   0.0  0
 7I0  CONST_29  C25   C26  C27  N30   180.00   0.0  0
 7I0  CONST_30  CL12  C2   C3   C4    180.00   0.0  0
 7I0  CONST_31  C7    C1   C6   C5    180.00   0.0  0
 7I0  CONST_32  CL12  C2   C1   C6    180.00   0.0  0
 7I0  CONST_33  F11   C4   C5   C6    180.00   0.0  0
 7I0  CONST_34  C3    C2   C1   C7    180.00   0.0  0
 7I0  CONST_35  C28   C29  C24  C10   180.00   0.0  0
 7I0  CONST_36  C26   C25  C24  C10   180.00   0.0  0
 7I0  CONST_37  C18   C19  C14  C10   180.00   0.0  0
 7I0  CONST_38  C16   C15  C14  C10   180.00   0.0  0
 7I0  CONST_39  C20   C17  C16  C15   180.00   0.0  0
 7I0  CONST_40  C19   C18  C17  C20   180.00   0.0  0
 7I0  CONST_41  F11   C4   C3   C2    180.00   0.0  0
 7I0  CONST_42  H2    C6   C5   C4    180.00   0.0  0
 7I0  CONST_43  H16   C3   C4   C5    180.00   0.0  0
 7I0  CONST_44  H11   C19  C14  C15   180.00   0.0  0
 7I0  CONST_45  H11   C19  C18  C17   180.00   0.0  0
 7I0  CONST_46  H5    C15  C16  C17   180.00   0.0  0
 7I0  CONST_47  H8    C26  C25  C24   180.00   0.0  0
 7I0  CONST_48  H19   N31  C32  C28   180.00   0.0  0
 7I0  CONST_49  H8    C26  C27  C28   180.00   0.0  0
 7I0  CONST_50  H12   C16  C17  C18   180.00   0.0  0
 7I0  CONST_51  H5    C15  C14  C19   180.00   0.0  0
 7I0  CONST_52  H10   C18  C17  C16   180.00   0.0  0
 7I0  CONST_53  H10   C18  C19  C14   180.00   0.0  0
 7I0  CONST_54  H12   C16  C15  C14   180.00   0.0  0
 7I0  CONST_55  H1    C5   C6   C1    180.00   0.0  0
 7I0  CONST_56  H16   C3   C2   C1    180.00   0.0  0
 7I0  CONST_57  H2    C6   C1   C2    180.00   0.0  0
 7I0  CONST_58  H1    C5   C4   C3    180.00   0.0  0
 7I0  CONST_59  H18   C32  C28  C29     0.00   0.0  0
 7I0  CONST_60  H20   C25  C24  C29   180.00   0.0  0
 7I0  CONST_61  H17   C29  C28  C32     0.00   0.0  0
 7I0  CONST_62  H18   C32  N31  N30   180.00   0.0  0
 7I0  CONST_63  H8    C26  C27  N30     0.00   0.0  0
 7I0  CONST_64  H19   N31  N30  C27   180.00   0.0  0
 7I0  CONST_65  H18   C32  C28  C27   180.00   0.0  0
 7I0  CONST_66  H17   C29  C28  C27   180.00   0.0  0
 7I0  CONST_67  H20   C25  C26  C27   180.00   0.0  0
 7I0  CONST_68  H17   C29  C24  C25   180.00   0.0  0
 7I0  Var_01    C24   C10  C14  C15  -130.14  30.0  3
 7I0  Var_02    C19   C14  C10  C24    48.75  30.0  2
 7I0  Var_03    C29   C24  C10  C14  -118.06  30.0  2
 7I0  Var_04    C25   C24  C10  C14    59.72  30.0  2
 7I0  Var_05    C1    C7   C10  C24  -175.07   0.0  2
 7I0  Var_06    C1    C7   C10  C14     3.78   0.0  2
 7I0  Var_07    C8    C7   C1   C6     66.65  30.0  3
 7I0  Var_08    C10   C7   C1   C6   -113.20  30.0  3
 7I0  Var_09    C29   C24  C10  C7     60.87  30.0  2
 7I0  Var_10    C25   C24  C10  C7   -121.35  30.0  2
 7I0  Var_11    C19   C14  C10  C7   -130.18  30.0  2
 7I0  Var_12    C15   C14  C10  C7     50.92  30.0  2
 7I0  Var_13    C2    C1   C7   C8   -111.75  30.0  2
 7I0  Var_14    C2    C1   C7   C10    68.40  30.0  2
 7I0  Var_15    C18   C17  C20  C21   172.30  30.0  2
 7I0  Var_16    C16   C17  C20  C21    -7.90  30.0  2
 7I0  Var_17    H6    C20  C17  C18    -6.55  30.0  2
 7I0  Var_18    H6    C20  C17  C16   173.25  30.0  2
 7I0  Var_19    C24   C10  C7   C8      5.10   0.0  2
 7I0  Var_20    C14   C10  C7   C8   -176.06   0.0  2
 7I0  Var_21    C22   C21  C20  C17  -179.18   0.0  2
 7I0  Var_22    C1    C7   C8   C9     66.97  30.0  3
 7I0  Var_23    H7    C21  C20  C17     0.24   0.0  2
 7I0  Var_24    H3    C8   C7   C1    -53.23  30.0  1
 7I0  Var_25    H4    C8   C7   C1   -169.40  30.0  1
 7I0  Var_26    C9    C8   C7   C10  -113.19  30.0  1
 7I0  Var_27    O24   C22  C21  C20    -0.59  30.0  2
 7I0  Var_28    O23   C22  C21  C20   179.29  30.0  2
 7I0  Var_29    H6    C20  C21  C22    -0.35   0.0  2
 7I0  Var_30    H13   C9   C8   C7   -177.76  30.0  3
 7I0  Var_31    H14   C9   C8   C7    -58.18  30.0  3
 7I0  Var_32    H15   C9   C8   C7     62.36  30.0  3
 7I0  Var_33    H3    C8   C7   C10   126.61  30.0  1
 7I0  Var_34    H4    C8   C7   C10    10.45  30.0  1
 7I0  Var_35    H7    C21  C22  O24   179.96  30.0  2
 7I0  Var_36    H7    C21  C22  O23    -0.15  30.0  2
 7I0  Var_37    H7    C21  C20  H6    179.07   0.0  2

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
 7I0  plan-1  C10   0.020
 7I0  plan-1  C15   0.020
 7I0  plan-1  C17   0.020
 7I0  plan-1  C20   0.020
 7I0  plan-1  C18   0.020
 7I0  plan-1  C19   0.020
 7I0  plan-1  C16   0.020
 7I0  plan-1  C14   0.020
 7I0  plan-1  H5    0.020
 7I0  plan-1  H10   0.020
 7I0  plan-1  H11   0.020
 7I0  plan-1  H12   0.020
 7I0  plan-2  C4    0.020
 7I0  plan-2  C5    0.020
 7I0  plan-2  C6    0.020
 7I0  plan-2  C1    0.020
 7I0  plan-2  C2    0.020
 7I0  plan-2  CL12  0.020
 7I0  plan-2  C3    0.020
 7I0  plan-2  F11   0.020
 7I0  plan-2  H1    0.020
 7I0  plan-2  H2    0.020
 7I0  plan-2  H16   0.020
 7I0  plan-2  C7    0.020
 7I0  plan-3  C10   0.020
 7I0  plan-3  C24   0.020
 7I0  plan-3  C26   0.020
 7I0  plan-3  C28   0.020
 7I0  plan-3  C29   0.020
 7I0  plan-3  C32   0.020
 7I0  plan-3  N31   0.020
 7I0  plan-3  N30   0.020
 7I0  plan-3  C27   0.020
 7I0  plan-3  C25   0.020
 7I0  plan-3  H8    0.020
 7I0  plan-3  H17   0.020
 7I0  plan-3  H18   0.020
 7I0  plan-3  H19   0.020
 7I0  plan-3  H20   0.020
 7I0  plan-4  C21   0.020
 7I0  plan-4  C22   0.020
 7I0  plan-4  O24   0.020
 7I0  plan-4  O23   0.020
 7I0  plan-5  C8    0.020
 7I0  plan-5  C10   0.020
 7I0  plan-5  C24   0.020
 7I0  plan-5  C14   0.020
 7I0  plan-5  C1    0.020
 7I0  plan-5  C7    0.020
 7I0  plan-6  C17   0.020
 7I0  plan-6  C20   0.020
 7I0  plan-6  C21   0.020
 7I0  plan-6  C22   0.020
 7I0  plan-6  H6    0.020
 7I0  plan-6  H7    0.020

