# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:26:31 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1nn(C)c2c3nc(Nc4ccc(cc4)N5CCN(C)CC5)ncc3CC(C)(C)c12
#
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
 P48  P48  N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide  ligand  66  34  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P48
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
 P48  O1    O  O     0  -0.488    7.5989  -0.7484  -0.9019
 P48  C2    C  C     0   0.499    7.1726   0.2410  -0.3186
 P48  N3    N  NH1   0  -0.626    7.9580   1.2651   0.0389
 P48  C4    C  CH3   0  -0.514    9.3597   1.3138  -0.3007
 P48  C5    C  CR5   0   0.090    5.7348   0.4046   0.0161
 P48  N6    N  N     0  -0.281    5.2517   1.6400   0.1184
 P48  N7    N  NR5   0  -0.347    3.9587   1.5301   0.3122
 P48  C8    C  CH3   0  -0.516    3.1477   2.7227   0.4458
 P48  C9    C  CR56  0   0.400    3.5779   0.2332   0.3540
 P48  C10   C  CR56  0  -0.058    4.7099  -0.5469   0.1837
 P48  C11   C  CR66  0   0.259    2.2352  -0.3053   0.4256
 P48  C12   C  CR66  0  -0.029    2.1452  -1.6883   0.6206
 P48  C13   C  C     0  -0.490    3.3730  -2.4846   0.9310
 P48  C14   C  CR6   0  -0.198    4.6386  -2.0555   0.1576
 P48  C15   C  CH3   0  -0.663    5.8247  -2.7213   0.8560
 P48  C16   C  CH3   0  -0.632    4.5522  -2.5218  -1.3000
 P48  N17   N  N     0  -0.490    1.1806   0.4682   0.2502
 P48  C18   C  CR6   0   0.595   -0.0148  -0.1339   0.2536
 P48  N19   N  N     0  -0.467   -0.2177  -1.4400   0.3818
 P48  C20   C  CR16  0  -0.045    0.8624  -2.1926   0.5678
 P48  N21   N  NH1   0  -0.772   -1.0661   0.7134   0.1042
 P48  C22   C  CR6   0   0.333   -2.4402   0.4691   0.0787
 P48  C23   C  CR16  0  -0.336   -3.2849   1.5606   0.3071
 P48  C24   C  CR16  0  -0.316   -4.6572   1.4299   0.2700
 P48  C25   C  CR6   0   0.346   -5.2670   0.1978  -0.0063
 P48  C26   C  CR16  0  -0.350   -4.4168  -0.8841  -0.2408
 P48  C27   C  CR16  0  -0.297   -3.0322  -0.7598  -0.1944
 P48  N28   N  NT    0  -0.514   -6.6613   0.0873  -0.0028
 P48  C29   C  CH2   0  -0.313   -7.2282  -1.2372  -0.1515
 P48  C30   C  CH2   0  -0.277   -8.7034  -1.2263   0.2041
 P48  N31   N  NT    0  -0.412   -9.4289  -0.2701  -0.6046
 P48  C32   C  CH3   0  -0.518  -10.8456  -0.2971  -0.3231
 P48  C33   C  CH2   0  -0.283   -8.8691   1.0518  -0.4171
 P48  C34   C  CH2   0  -0.306   -7.3991   1.0713  -0.7835
 P48  H3    H  HNH1  0   0.407    7.5399   2.0658   0.4828
 P48  H41C  H  HCH3  0   0.239    9.8977   0.4553   0.1009
 P48  H42C  H  HCH3  0   0.237    9.5175   1.3412  -1.3801
 P48  H43C  H  HCH3  0   0.251    9.7844   2.2155   0.1307
 P48  H81C  H  HCH3  0   0.262    2.4793   2.8331  -0.4040
 P48  H82C  H  HCH3  0   0.261    2.5544   2.6790   1.3549
 P48  H83C  H  HCH3  0   0.268    3.8215   3.5719   0.4946
 P48  H131  H  H     0   0.259    3.5797  -2.3843   2.0034
 P48  H132  H  H     0   0.256    3.1900  -3.5470   0.7523
 P48  H20   H  HCR6  0   0.266    0.6901  -3.2586   0.6817
 P48  H151  H  HCH3  0   0.225    5.9261  -2.3645   1.8828
 P48  H152  H  HCH3  0   0.228    5.6657  -3.8011   0.8959
 P48  H153  H  HCH3  0   0.254    6.7599  -2.5389   0.3353
 P48  H161  H  HCH3  0   0.238    5.4270  -2.1917  -1.8592
 P48  H162  H  HCH3  0   0.227    4.5049  -3.6117  -1.3528
 P48  H163  H  HCH3  0   0.228    3.6641  -2.1247  -1.7957
 P48  H21   H  HNH1  0   0.405   -0.7959   1.6851   0.0859
 P48  H23   H  HCR6  0   0.263   -2.8581   2.5308   0.5347
 P48  H27   H  HCR6  0   0.273   -2.4245  -1.6305  -0.3826
 P48  H24   H  HCR6  0   0.261   -5.2603   2.3026   0.4839
 P48  H26   H  HCR6  0   0.266   -4.8179  -1.8592  -0.4812
 P48  H291  H  HCH2  0   0.208   -7.1021  -1.6222  -1.1755
 P48  H292  H  HCH2  0   0.249   -6.7219  -1.9296   0.5225
 P48  H341  H  HCH2  0   0.252   -7.0135   2.0711  -0.5923
 P48  H342  H  HCH2  0   0.213   -7.2874   0.8764  -1.8610
 P48  H301  H  HCH2  0   0.239   -9.1089  -2.2260   0.0312
 P48  H302  H  HCH2  0   0.192   -8.8112  -1.0124   1.2823
 P48  H321  H  HCH3  0   0.192  -11.0855  -0.0393   0.7201
 P48  H322  H  HCH3  0   0.233  -11.3680   0.4103  -0.9689
 P48  H323  H  HCH3  0   0.233  -11.2475  -1.2918  -0.5223
 P48  H331  H  HCH2  0   0.240   -9.3981   1.7625  -1.0565
 P48  H332  H  HCH2  0   0.192   -8.9873   1.3999   0.6243

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
 P48  O1   C2    double    1.225  0.020  1.225
 P48  C2   N3    single    1.339  0.020  1.339
 P48  C2   C5    single    1.485  0.020  1.485
 P48  N3   C4    single    1.443  0.020  1.443
 P48  C5   N6    aromatic  1.330  0.020  1.330
 P48  C5   C10   aromatic  1.408  0.020  1.408
 P48  N6   N7    aromatic  1.312  0.020  1.312
 P48  N7   C8    single    1.448  0.020  1.448
 P48  N7   C9    aromatic  1.352  0.020  1.352
 P48  C9   C10   aromatic  1.385  0.020  1.385
 P48  C9   C11   aromatic  1.448  0.020  1.448
 P48  C10  C14   single    1.511  0.020  1.511
 P48  C11  C12   aromatic  1.400  0.020  1.400
 P48  C11  N17   aromatic  1.320  0.020  1.320
 P48  C12  C13   single    1.496  0.020  1.496
 P48  C12  C20   aromatic  1.379  0.020  1.379
 P48  C13  C14   single    1.544  0.020  1.544
 P48  C14  C15   single    1.529  0.020  1.529
 P48  C14  C16   single    1.533  0.020  1.533
 P48  N17  C18   aromatic  1.338  0.020  1.338
 P48  C18  N19   aromatic  1.328  0.020  1.328
 P48  C18  N21   single    1.359  0.020  1.359
 P48  N19  C20   aromatic  1.330  0.020  1.330
 P48  N21  C22   single    1.396  0.020  1.396
 P48  C22  C23   aromatic  1.399  0.020  1.399
 P48  C22  C27   aromatic  1.391  0.020  1.391
 P48  C23  C24   aromatic  1.379  0.020  1.379
 P48  C24  C25   aromatic  1.402  0.020  1.402
 P48  C25  C26   aromatic  1.396  0.020  1.396
 P48  C25  N28   single    1.399  0.020  1.399
 P48  C26  C27   aromatic  1.391  0.020  1.391
 P48  N28  C29   single    1.448  0.020  1.448
 P48  N28  C34   single    1.457  0.020  1.457
 P48  C29  C30   single    1.517  0.020  1.517
 P48  C30  N31   single    1.447  0.020  1.447
 P48  N31  C32   single    1.445  0.020  1.445
 P48  N31  C33   single    1.448  0.020  1.448
 P48  C33  C34   single    1.515  0.020  1.515
 P48  N3   H3    single    0.860  0.020  1.020
 P48  C4   H41C  single    0.970  0.020  1.090
 P48  C4   H42C  single    0.970  0.020  1.090
 P48  C4   H43C  single    0.970  0.020  1.090
 P48  C8   H81C  single    0.970  0.020  1.090
 P48  C8   H82C  single    0.970  0.020  1.090
 P48  C8   H83C  single    0.970  0.020  1.090
 P48  C13  H131  single    0.970  0.020  1.090
 P48  C13  H132  single    0.970  0.020  1.090
 P48  C20  H20   single    0.930  0.020  1.080
 P48  C15  H151  single    0.970  0.020  1.090
 P48  C15  H152  single    0.970  0.020  1.090
 P48  C15  H153  single    0.970  0.020  1.090
 P48  C16  H161  single    0.970  0.020  1.090
 P48  C16  H162  single    0.970  0.020  1.090
 P48  C16  H163  single    0.970  0.020  1.090
 P48  N21  H21   single    0.860  0.020  1.020
 P48  C23  H23   single    0.930  0.020  1.080
 P48  C27  H27   single    0.930  0.020  1.080
 P48  C24  H24   single    0.930  0.020  1.080
 P48  C26  H26   single    0.930  0.020  1.080
 P48  C29  H291  single    0.970  0.020  1.090
 P48  C29  H292  single    0.970  0.020  1.090
 P48  C34  H341  single    0.970  0.020  1.090
 P48  C34  H342  single    0.970  0.020  1.090
 P48  C30  H301  single    0.970  0.020  1.090
 P48  C30  H302  single    0.970  0.020  1.090
 P48  C32  H321  single    0.970  0.020  1.090
 P48  C32  H322  single    0.970  0.020  1.090
 P48  C32  H323  single    0.970  0.020  1.090
 P48  C33  H331  single    0.970  0.020  1.090
 P48  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
 P48  C5    C2   N3    115.04  3.000
 P48  C5    C2   O1    122.22  3.000
 P48  N3    C2   O1    122.72  3.000
 P48  H3    N3   C4    118.71  3.000
 P48  H3    N3   C2    118.85  3.000
 P48  C4    N3   C2    122.18  3.000
 P48  H43C  C4   H42C  108.40  3.000
 P48  H43C  C4   H41C  108.33  3.000
 P48  H42C  C4   H41C  108.23  3.000
 P48  H43C  C4   N3    108.32  3.000
 P48  H42C  C4   N3    111.97  3.000
 P48  H41C  C4   N3    111.48  3.000
 P48  C10   C5   N6    110.72  3.000
 P48  C10   C5   C2    131.06  3.000
 P48  N6    C5   C2    118.11  3.000
 P48  N7    N6   C5    106.94  3.000
 P48  C9    N7   C8    128.98  3.000
 P48  C9    N7   N6    111.25  3.000
 P48  C8    N7   N6    119.77  3.000
 P48  H83C  C8   H82C  109.45  3.000
 P48  H83C  C8   H81C  109.72  3.000
 P48  H82C  C8   H81C  108.81  3.000
 P48  H83C  C8   N7    107.51  3.000
 P48  H82C  C8   N7    110.48  3.000
 P48  H81C  C8   N7    110.85  3.000
 P48  C11   C9   C10   123.66  3.000
 P48  C11   C9   N7    128.25  3.000
 P48  C10   C9   N7    107.82  3.000
 P48  C14   C10  C9    121.73  3.000
 P48  C14   C10  C5    134.99  3.000
 P48  C9    C10  C5    103.23  3.000
 P48  N17   C11  C12   123.12  3.000
 P48  N17   C11  C9    121.09  3.000
 P48  C12   C11  C9    115.71  3.000
 P48  C20   C12  C13   125.21  3.000
 P48  C20   C12  C11   114.56  3.000
 P48  C13   C12  C11   120.14  3.000
 P48  H132  C13  H131  106.28  3.000
 P48  H132  C13  C14   108.99  3.000
 P48  H131  C13  C14   108.05  3.000
 P48  H132  C13  C12   110.25  3.000
 P48  H131  C13  C12   108.00  3.000
 P48  C14   C13  C12   114.89  3.000
 P48  C16   C14  C15   110.22  3.000
 P48  C16   C14  C13   110.22  3.000
 P48  C15   C14  C13   106.62  3.000
 P48  C16   C14  C10   108.84  3.000
 P48  C15   C14  C10   112.98  3.000
 P48  C13   C14  C10   107.91  3.000
 P48  H153  C15  H152  107.99  3.000
 P48  H153  C15  H151  108.43  3.000
 P48  H152  C15  H151  107.59  3.000
 P48  H153  C15  C14   112.08  3.000
 P48  H152  C15  C14   109.53  3.000
 P48  H151  C15  C14   111.06  3.000
 P48  H163  C16  H162  107.80  3.000
 P48  H163  C16  H161  108.05  3.000
 P48  H162  C16  H161  108.20  3.000
 P48  H163  C16  C14   111.53  3.000
 P48  H162  C16  C14   110.61  3.000
 P48  H161  C16  C14   110.53  3.000
 P48  C18   N17  C11   116.73  3.000
 P48  N21   C18  N19   120.39  3.000
 P48  N21   C18  N17   114.22  3.000
 P48  N19   C18  N17   125.39  3.000
 P48  C20   N19  C18   116.49  3.000
 P48  H20   C20  N19   116.20  3.000
 P48  H20   C20  C12   120.16  3.000
 P48  N19   C20  C12   123.64  3.000
 P48  H21   N21  C22   115.60  3.000
 P48  H21   N21  C18   113.30  3.000
 P48  C22   N21  C18   130.89  3.000
 P48  C27   C22  C23   117.67  3.000
 P48  C27   C22  N21   125.25  3.000
 P48  C23   C22  N21   117.05  3.000
 P48  H23   C23  C24   118.83  3.000
 P48  H23   C23  C22   119.66  3.000
 P48  C24   C23  C22   121.50  3.000
 P48  H24   C24  C25   120.34  3.000
 P48  H24   C24  C23   118.22  3.000
 P48  C25   C24  C23   121.42  3.000
 P48  N28   C25  C26   123.12  3.000
 P48  N28   C25  C24   120.16  3.000
 P48  C26   C25  C24   116.70  3.000
 P48  H26   C26  C27   117.21  3.000
 P48  H26   C26  C25   120.69  3.000
 P48  C27   C26  C25   122.10  3.000
 P48  H27   C27  C26   118.89  3.000
 P48  H27   C27  C22   120.51  3.000
 P48  C26   C27  C22   120.61  3.000
 P48  C34   N28  C29   111.37  3.000
 P48  C34   N28  C25   116.75  3.000
 P48  C29   N28  C25   117.53  3.000
 P48  H292  C29  H291  107.42  3.000
 P48  H292  C29  C30   108.12  3.000
 P48  H291  C29  C30   109.38  3.000
 P48  H292  C29  N28   109.59  3.000
 P48  H291  C29  N28   111.73  3.000
 P48  C30   C29  N28   110.48  3.000
 P48  H302  C30  H301  107.19  3.000
 P48  H302  C30  N31   111.62  3.000
 P48  H301  C30  N31   109.27  3.000
 P48  H302  C30  C29   108.97  3.000
 P48  H301  C30  C29   108.49  3.000
 P48  N31   C30  C29   111.17  3.000
 P48  C33   N31  C32   111.78  3.000
 P48  C33   N31  C30   109.70  3.000
 P48  C32   N31  C30   111.74  3.000
 P48  H323  C32  H322  107.86  3.000
 P48  H323  C32  H321  107.83  3.000
 P48  H322  C32  H321  107.74  3.000
 P48  H323  C32  N31   110.04  3.000
 P48  H322  C32  N31   110.00  3.000
 P48  H321  C32  N31   113.20  3.000
 P48  H332  C33  H331  107.16  3.000
 P48  H332  C33  C34   109.13  3.000
 P48  H331  C33  C34   108.65  3.000
 P48  H332  C33  N31   111.63  3.000
 P48  H331  C33  N31   109.33  3.000
 P48  C34   C33  N31   110.83  3.000
 P48  H342  C34  H341  107.38  3.000
 P48  H342  C34  C33   109.45  3.000
 P48  H341  C34  C33   108.24  3.000
 P48  H342  C34  N28   110.71  3.000
 P48  H341  C34  N28   110.30  3.000
 P48  C33   C34  N28   110.68  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
 P48  CONST_01  C9    N7   N6   C5      0.00   0.0  0
 P48  CONST_02  N7    C9   C10  C5      0.00   0.0  0
 P48  CONST_03  C11   C9   C10  C5    180.00   0.0  0
 P48  CONST_04  C9    C10  C5   N6      0.00   0.0  0
 P48  CONST_05  C10   C9   N7   N6      0.00   0.0  0
 P48  CONST_06  C11   C9   N7   N6    180.00   0.0  0
 P48  CONST_07  C10   C5   N6   N7      0.00   0.0  0
 P48  CONST_08  C12   C11  C9   N7    180.00   0.0  0
 P48  CONST_09  N17   C11  C9   N7      0.00   0.0  0
 P48  CONST_10  C20   C12  C11  C9    180.00   0.0  0
 P48  CONST_11  C18   N17  C11  C9    180.00   0.0  0
 P48  CONST_12  C12   C11  C9   C10     0.00   0.0  0
 P48  CONST_14  N19   C20  C12  C11     0.00   0.0  0
 P48  CONST_15  N19   C18  N17  C11     0.00   0.0  0
 P48  CONST_16  C18   N17  C11  C12     0.00   0.0  0
 P48  CONST_17  C18   N19  C20  C12     0.00   0.0  0
 P48  CONST_18  C20   C12  C11  N17     0.00   0.0  0
 P48  CONST_19  C20   N19  C18  N17     0.00   0.0  0
 P48  CONST_20  C25   C24  C23  C22     0.00   0.0  0
 P48  CONST_21  C25   C26  C27  C22     0.00   0.0  0
 P48  CONST_22  C26   C27  C22  C23     0.00   0.0  0
 P48  CONST_23  C26   C25  C24  C23     0.00   0.0  0
 P48  CONST_24  C27   C22  C23  C24     0.00   0.0  0
 P48  CONST_25  C27   C26  C25  C24     0.00   0.0  0
 P48  CONST_26  N28   C25  C24  C23   180.00   0.0  0
 P48  CONST_27  N28   C25  C26  C27   180.00   0.0  0
 P48  CONST_28  N7    N6   C5   C2    180.00   0.0  0
 P48  CONST_29  C9    C10  C5   C2    180.00   0.0  0
 P48  CONST_30  C14   C10  C5   C2      0.00   0.0  0
 P48  CONST_31  C8    N7   N6   C5    180.00   0.0  0
 P48  CONST_32  C10   C9   N7   C8    180.00   0.0  0
 P48  CONST_33  C11   C9   N7   C8      0.00   0.0  0
 P48  CONST_34  N21   C18  N17  C11   180.00   0.0  0
 P48  CONST_35  N21   C18  N19  C20   180.00   0.0  0
 P48  CONST_36  C24   C23  C22  N21   180.00   0.0  0
 P48  CONST_37  C26   C27  C22  N21   180.00   0.0  0
 P48  CONST_38  H20   C20  C12  C11   180.00   0.0  0
 P48  CONST_39  H24   C24  C23  C22   180.00   0.0  0
 P48  CONST_40  H26   C26  C27  C22   180.00   0.0  0
 P48  CONST_41  H27   C27  C22  C23   180.00   0.0  0
 P48  CONST_42  H23   C23  C24  C25   180.00   0.0  0
 P48  CONST_43  C5    C2   N3   C4    180.00   0.0  0
 P48  CONST_44  H3    N3   C2   C5      0.00   0.0  0
 P48  CONST_45  C4    N3   C2   O1      0.00   0.0  0
 P48  Var_01    C13   C14  C10  C5    158.54  30.0  1
 P48  Var_02    C12   C13  C14  C10    44.21  30.0  1
 P48  Var_03    C14   C13  C12  C11   -39.14  30.0  1
 P48  Var_04    C29   N28  C25  C24  -173.46  30.0  2
 P48  Var_05    C30   C29  N28  C25   166.38  30.0  1
 P48  Var_06    C33   C34  N28  C25  -165.79  30.0  1
 P48  Var_07    N31   C30  C29  N28    56.91  30.0  1
 P48  Var_08    N31   C33  C34  N28   -56.93  30.0  1
 P48  Var_09    C33   N31  C30  C29   -58.35  30.0  1
 P48  Var_10    C34   C33  N31  C30    58.28  30.0  1
 P48  Var_11    C22   N21  C18  N17  -178.92  30.0  2
 P48  Var_12    C23   C22  N21  C18   161.44  30.0  2
 P48  Var_13    N6    C5   C2   O1   -152.46  30.0  2
 P48  Var_14    H81C  C8   N7   N6    112.11  30.0  2
 P48  Var_15    H151  C15  C14  C10    55.44  30.0  3
 P48  Var_16    H161  C16  C14  C10    59.87  30.0  3
 P48  Var_17    H321  C32  N31  C30    61.20  30.0  3
 P48  Var_18    H41C  C4   N3   C2    -58.66  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
 P48  plan-1  N21  0.020
 P48  plan-1  C22  0.020
 P48  plan-1  C23  0.020
 P48  plan-1  C24  0.020
 P48  plan-1  C25  0.020
 P48  plan-1  C26  0.020
 P48  plan-1  C27  0.020
 P48  plan-1  N28  0.020
 P48  plan-1  H23  0.020
 P48  plan-1  H27  0.020
 P48  plan-1  H24  0.020
 P48  plan-1  H26  0.020
 P48  plan-2  C2   0.020
 P48  plan-2  C5   0.020
 P48  plan-2  N6   0.020
 P48  plan-2  N7   0.020
 P48  plan-2  C8   0.020
 P48  plan-2  C9   0.020
 P48  plan-2  C10  0.020
 P48  plan-2  C11  0.020
 P48  plan-2  C14  0.020
 P48  plan-3  C9   0.020
 P48  plan-3  C11  0.020
 P48  plan-3  C12  0.020
 P48  plan-3  C13  0.020
 P48  plan-3  N17  0.020
 P48  plan-3  C18  0.020
 P48  plan-3  N19  0.020
 P48  plan-3  C20  0.020
 P48  plan-3  N21  0.020
 P48  plan-3  H20  0.020
 P48  plan-4  O1   0.020
 P48  plan-4  C2   0.020
 P48  plan-4  N3   0.020
 P48  plan-4  C4   0.020
 P48  plan-4  C5   0.020
 P48  plan-4  H3   0.020

