# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:05:12 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: [(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34
#
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
 D30  D30  '[(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid'  ligand  69  40  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D30
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
 D30  C2    C  CR6   0  -0.058  -5.1220  -0.1518  -0.2068
 D30  C3    C  CR6   0  -0.214  -3.2769  -0.1415  -1.7621
 D30  C6    C  CH2   0  -0.476  -6.2198   0.5299   0.5738
 D30  C7    C  CH2   0  -0.415  -0.6019   1.6738   1.0020
 D30  C9    C  CH2   0  -0.450  -5.7944   2.5720  -0.7895
 D30  C10   C  CR16  0  -0.395  -3.9259  -2.2072  -0.7135
 D30  C20   C  CR16  0  -0.330   1.4755  -0.9304  -2.7407
 D30  C21   C  CH2   0  -0.618  -3.4072   4.1738   2.6743
 D30  C26   C  CR6   0   0.401   5.2996   0.0311  -0.3401
 D30  C27   C  CR16  0  -0.333   5.9958   1.2265  -0.1337
 D30  C28   C  CR16  0  -0.369   5.9222  -1.1813  -0.0563
 D30  C29   C  CR16  0  -0.251   7.2868   1.2039   0.3467
 D30  C30   C  CR16  0  -0.268   7.2238  -1.1929   0.4280
 D30  C31   C  CR6   0  -0.224   7.9144  -0.0095   0.6321
 D30  C32   C  CT    0   1.050   9.3036   0.0026   1.1741
 D30  O21   O  O     0  -0.421  -7.5133  -3.1629   2.5423
 D30  C17   C  C     0   0.510  -6.7022  -3.9049   2.0601
 D30  O22   O  OH1   0  -0.592  -6.6095  -5.1992   2.3274
 D30  C14   C  CH2   0  -0.291  -5.6412  -3.5030   1.0647
 D30  C5    C  CR6   0   0.363  -4.9319  -1.5328  -0.0367
 D30  C8    C  CR16  0  -0.203  -3.1080  -1.5020  -1.5828
 D30  C12   C  CH2   0  -0.453  -6.0797   2.0434   0.6036
 D30  C4    C  CH2   0  -0.503  -4.4664   2.0321  -1.2951
 D30  C1    C  CR6   0   0.134  -4.2938   0.5485  -1.0852
 D30  S7    S  S2    0   0.054  -2.2023   0.7204  -2.8931
 D30  C13   C  CR6   0  -0.268  -0.6183   0.1926  -2.3212
 D30  C16   C  CR16  0  -0.216   0.2059  -0.5440  -3.1547
 D30  C15   C  CR6   0   0.478  -0.1641   0.5575  -1.0413
 D30  O1    O  O2    0  -0.446  -1.0064   1.2936  -0.3025
 D30  C11   C  CSP   0   0.092  -1.6277   2.5333   1.5709
 D30  C19   C  CSP   0   0.089  -2.4378   3.2617   2.0804
 D30  C22   C  CH3   0  -0.667  -3.8995   5.2312   1.6871
 D30  C18   C  CR16  0  -0.413   1.0925   0.1428  -0.6202
 D30  C23   C  CR6   0   0.116   1.9140  -0.5977  -1.4705
 D30  C24   C  CH2   0  -0.273   3.2700  -1.0242  -0.9952
 D30  O25   O  O2    0  -0.462   4.0495   0.1510  -0.8125
 D30  F35   F  F     0  -0.316  10.1221   0.7715   0.4391
 D30  F33   F  F     0  -0.318   9.3508   0.4963   2.4233
 D30  F34   F  F     0  -0.304   9.8505  -1.2166   1.2208
 D30  H6    H  HCH2  0   0.240  -7.1887   0.2631   0.1372
 D30  H6A   H  HCH2  0   0.247  -6.2420   0.1439   1.5946
 D30  H7    H  HCH2  0   0.265  -0.4577   0.7907   1.6344
 D30  H7A   H  HCH2  0   0.264   0.3509   2.2149   0.9721
 D30  H9    H  HCH2  0   0.226  -6.6019   2.2765  -1.4669
 D30  H9A   H  HCH2  0   0.236  -5.7670   3.6636  -0.7995
 D30  H10   H  HCR6  0   0.281  -3.7634  -3.2693  -0.5905
 D30  H20   H  HCR6  0   0.260   2.1086  -1.5040  -3.4051
 D30  H21   H  HCH2  0   0.264  -4.2540   3.6044   3.0643
 D30  H21A  H  HCH2  0   0.275  -2.9457   4.6598   3.5374
 D30  H27   H  HCR6  0   0.275   5.5141   2.1701  -0.3551
 D30  H28   H  HCR6  0   0.292   5.4207  -2.1269  -0.2069
 D30  H29   H  HCR6  0   0.275   7.8010   2.1445   0.4975
 D30  H30   H  HCR6  0   0.275   7.6810  -2.1498   0.6387
 D30  HO22  H  HOH1  0   0.490  -7.2876  -5.4595   2.9690
 D30  H14   H  HCH2  0   0.274  -4.6552  -3.7412   1.4831
 D30  H14A  H  HCH2  0   0.273  -5.7603  -4.1056   0.1556
 D30  H8    H  HCR6  0   0.264  -2.3285  -2.0305  -2.1169
 D30  H12   H  HCH2  0   0.236  -6.9879   2.4866   1.0161
 D30  H12A  H  HCH2  0   0.228  -5.2596   2.3228   1.2728
 D30  H4    H  HCH2  0   0.245  -4.3566   2.2738  -2.3538
 D30  H4A   H  HCH2  0   0.255  -3.6401   2.5394  -0.7856
 D30  H16   H  HCR6  0   0.271  -0.1510  -0.8235  -4.1373
 D30  H22   H  HCH3  0   0.235  -3.0725   5.8302   1.3080
 D30  H22A  H  HCH3  0   0.235  -4.4028   4.7724   0.8363
 D30  H22B  H  HCH3  0   0.242  -4.6072   5.8993   2.1767
 D30  H18   H  HCR6  0   0.291   1.4567   0.3878   0.3697
 D30  H24   H  HCH2  0   0.250   3.1907  -1.5721  -0.0499
 D30  H24A  H  HCH2  0   0.253   3.7384  -1.6881  -1.7285
 D30  O11   O  O2    0  -0.457  -5.7911  -2.1355   0.8157

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
 D30  C5   C2    aromatic  1.404  0.020  1.404
 D30  C2   C6    single    1.510  0.020  1.510
 D30  C2   C1    aromatic  1.396  0.020  1.396
 D30  C8   C3    aromatic  1.383  0.020  1.383
 D30  C3   C1    aromatic  1.403  0.020  1.403
 D30  C3   S7    single    1.782  0.020  1.782
 D30  C6   C12   single    1.520  0.020  1.520
 D30  C6   H6    single    0.970  0.020  1.090
 D30  C6   H6A   single    0.970  0.020  1.090
 D30  O1   C7    single    1.418  0.020  1.418
 D30  C7   C11   single    1.454  0.020  1.454
 D30  C7   H7    single    0.970  0.020  1.090
 D30  C7   H7A   single    0.970  0.020  1.090
 D30  C12  C9    single    1.517  0.020  1.517
 D30  C4   C9    single    1.520  0.020  1.520
 D30  C9   H9    single    0.970  0.020  1.090
 D30  C9   H9A   single    0.970  0.020  1.090
 D30  C10  C5    aromatic  1.387  0.020  1.387
 D30  C10  C8    aromatic  1.386  0.020  1.386
 D30  C10  H10   single    0.930  0.020  1.080
 D30  C20  C23   aromatic  1.384  0.020  1.384
 D30  C20  C16   aromatic  1.390  0.020  1.390
 D30  C20  H20   single    0.930  0.020  1.080
 D30  C19  C21   single    1.458  0.020  1.458
 D30  C21  C22   single    1.528  0.020  1.528
 D30  C21  H21   single    0.970  0.020  1.090
 D30  C21  H21A  single    0.970  0.020  1.090
 D30  C28  C26   aromatic  1.392  0.020  1.392
 D30  C27  C26   aromatic  1.399  0.020  1.399
 D30  C26  O25   single    1.342  0.020  1.342
 D30  C29  C27   aromatic  1.378  0.020  1.378
 D30  C27  H27   single    0.930  0.020  1.080
 D30  C30  C28   aromatic  1.389  0.020  1.389
 D30  C28  H28   single    0.930  0.020  1.080
 D30  C31  C29   aromatic  1.396  0.020  1.396
 D30  C29  H29   single    0.930  0.020  1.080
 D30  C31  C30   aromatic  1.385  0.020  1.385
 D30  C30  H30   single    0.930  0.020  1.080
 D30  C32  C31   single    1.491  0.020  1.491
 D30  F35  C32   single    1.342  0.020  1.342
 D30  F34  C32   single    1.337  0.020  1.337
 D30  C32  F33   single    1.344  0.020  1.344
 D30  O21  C17   double    1.200  0.020  1.200
 D30  O22  C17   single    1.325  0.020  1.325
 D30  C17  C14   single    1.509  0.020  1.509
 D30  O22  HO22  single    0.850  0.020  0.980
 D30  C14  O11   single    1.398  0.020  1.398
 D30  C14  H14   single    0.970  0.020  1.090
 D30  C14  H14A  single    0.970  0.020  1.090
 D30  O11  C5    single    1.352  0.020  1.352
 D30  C8   H8    single    0.930  0.020  1.080
 D30  C12  H12   single    0.970  0.020  1.090
 D30  C12  H12A  single    0.970  0.020  1.090
 D30  C1   C4    single    1.508  0.020  1.508
 D30  C4   H4    single    0.970  0.020  1.090
 D30  C4   H4A   single    0.970  0.020  1.090
 D30  C13  S7    single    1.765  0.020  1.765
 D30  C16  C13   aromatic  1.384  0.020  1.384
 D30  C13  C15   aromatic  1.406  0.020  1.406
 D30  C16  H16   single    0.930  0.020  1.080
 D30  C18  C15   aromatic  1.389  0.020  1.389
 D30  C15  O1    single    1.341  0.020  1.341
 D30  C11  C19   triple    1.203  0.020  1.203
 D30  C22  H22   single    0.970  0.020  1.090
 D30  C22  H22A  single    0.970  0.020  1.090
 D30  C22  H22B  single    0.970  0.020  1.090
 D30  C23  C18   aromatic  1.395  0.020  1.395
 D30  C18  H18   single    0.930  0.020  1.080
 D30  C24  C23   single    1.499  0.020  1.499
 D30  O25  C24   single    1.422  0.020  1.422
 D30  C24  H24   single    0.970  0.020  1.090
 D30  C24  H24A  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
 D30  C1    C2   C5    119.30  3.000
 D30  C1    C2   C6    122.03  3.000
 D30  C5    C2   C6    118.67  3.000
 D30  S7    C3   C1    120.35  3.000
 D30  S7    C3   C8    118.97  3.000
 D30  C1    C3   C8    120.66  3.000
 D30  H6A   C6   H6    105.58  3.000
 D30  H6A   C6   C12   109.61  3.000
 D30  H6    C6   C12   109.37  3.000
 D30  H6A   C6   C2    109.80  3.000
 D30  H6    C6   C2    109.09  3.000
 D30  C12   C6   C2    113.12  3.000
 D30  H7A   C7   H7    107.41  3.000
 D30  H7A   C7   C11   109.40  3.000
 D30  H7    C7   C11   110.09  3.000
 D30  H7A   C7   O1    110.81  3.000
 D30  H7    C7   O1    110.63  3.000
 D30  C11   C7   O1    108.50  3.000
 D30  H9A   C9   H9    106.42  3.000
 D30  H9A   C9   C4    109.27  3.000
 D30  H9    C9   C4    110.04  3.000
 D30  H9A   C9   C12   111.19  3.000
 D30  H9    C9   C12   109.60  3.000
 D30  C4    C9   C12   110.24  3.000
 D30  H10   C10  C8    118.83  3.000
 D30  H10   C10  C5    122.06  3.000
 D30  C8    C10  C5    119.10  3.000
 D30  H20   C20  C23   120.36  3.000
 D30  H20   C20  C16   119.91  3.000
 D30  C23   C20  C16   119.72  3.000
 D30  H21A  C21  H21   106.09  3.000
 D30  H21A  C21  C22   109.79  3.000
 D30  H21   C21  C22   109.98  3.000
 D30  H21A  C21  C19   108.62  3.000
 D30  H21   C21  C19   109.56  3.000
 D30  C22   C21  C19   112.59  3.000
 D30  O25   C26  C28   124.49  3.000
 D30  O25   C26  C27   116.06  3.000
 D30  C28   C26  C27   119.45  3.000
 D30  H27   C27  C29   120.18  3.000
 D30  H27   C27  C26   119.57  3.000
 D30  C29   C27  C26   120.25  3.000
 D30  H28   C28  C30   118.43  3.000
 D30  H28   C28  C26   121.73  3.000
 D30  C30   C28  C26   119.83  3.000
 D30  H29   C29  C31   120.89  3.000
 D30  H29   C29  C27   118.64  3.000
 D30  C31   C29  C27   120.47  3.000
 D30  H30   C30  C31   121.10  3.000
 D30  H30   C30  C28   118.14  3.000
 D30  C31   C30  C28   120.76  3.000
 D30  C32   C31  C30   121.66  3.000
 D30  C32   C31  C29   119.10  3.000
 D30  C30   C31  C29   119.23  3.000
 D30  F34   C32  F33   106.74  3.000
 D30  F33   C32  F35   106.08  3.000
 D30  F34   C32  F35   106.99  3.000
 D30  F33   C32  C31   111.93  3.000
 D30  F34   C32  C31   112.73  3.000
 D30  F35   C32  C31   111.95  3.000
 D30  C14   C17  O22   110.12  3.000
 D30  C14   C17  O21   125.12  3.000
 D30  O22   C17  O21   124.76  3.000
 D30  HO22  O22  C17   110.31  3.000
 D30  H14A  C14  H14   107.12  3.000
 D30  H14A  C14  O11   112.21  3.000
 D30  H14   C14  O11   112.12  3.000
 D30  H14A  C14  C17   108.90  3.000
 D30  H14   C14  C17   108.81  3.000
 D30  O11   C14  C17   107.61  3.000
 D30  O11   C5   C10   123.48  3.000
 D30  O11   C5   C2    115.38  3.000
 D30  C10   C5   C2    121.14  3.000
 D30  H8    C8   C10   119.06  3.000
 D30  H8    C8   C3    120.29  3.000
 D30  C10   C8   C3    120.65  3.000
 D30  H12A  C12  H12   106.78  3.000
 D30  H12A  C12  C9    109.36  3.000
 D30  H12   C12  C9    111.22  3.000
 D30  H12A  C12  C6    109.58  3.000
 D30  H12   C12  C6    109.57  3.000
 D30  C9    C12  C6    110.26  3.000
 D30  H4A   C4   H4    105.82  3.000
 D30  H4A   C4   C1    107.73  3.000
 D30  H4    C4   C1    109.96  3.000
 D30  H4A   C4   C9    109.87  3.000
 D30  H4    C4   C9    109.38  3.000
 D30  C1    C4   C9    113.77  3.000
 D30  C4    C1   C3    119.97  3.000
 D30  C4    C1   C2    120.88  3.000
 D30  C3    C1   C2    119.14  3.000
 D30  C13   S7   C3    101.01  3.000
 D30  C15   C13  C16   119.58  3.000
 D30  C15   C13  S7    120.48  3.000
 D30  C16   C13  S7    119.89  3.000
 D30  H16   C16  C13   119.19  3.000
 D30  H16   C16  C20   119.99  3.000
 D30  C13   C16  C20   120.81  3.000
 D30  C18   C15  O1    124.43  3.000
 D30  O1    C15  C13   116.17  3.000
 D30  C18   C15  C13   119.39  3.000
 D30  C15   O1   C7    118.36  3.000
 D30  C19   C11  C7    180.00  3.000
 D30  C11   C19  C21   180.00  3.000
 D30  H22B  C22  H22A  108.00  3.000
 D30  H22B  C22  H22   108.20  3.000
 D30  H22A  C22  H22   108.09  3.000
 D30  H22B  C22  C21   110.08  3.000
 D30  H22A  C22  C21   111.21  3.000
 D30  H22   C22  C21   111.14  3.000
 D30  H18   C18  C23   118.64  3.000
 D30  H18   C18  C15   120.93  3.000
 D30  C23   C18  C15   120.43  3.000
 D30  C24   C23  C18   119.37  3.000
 D30  C24   C23  C20   120.61  3.000
 D30  C18   C23  C20   120.02  3.000
 D30  H24A  C24  H24   107.80  3.000
 D30  H24A  C24  O25   110.66  3.000
 D30  H24   C24  O25   110.01  3.000
 D30  H24A  C24  C23   110.32  3.000
 D30  H24   C24  C23   110.51  3.000
 D30  O25   C24  C23   107.55  3.000
 D30  C24   O25  C26   118.82  3.000
 D30  C5    O11  C14   118.70  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
 D30  CONST_01  C8    C10  C5   C2     0.00   0.0  0
 D30  CONST_02  C8    C3   C1   C2     0.00   0.0  0
 D30  CONST_03  C5    C10  C8   C3     0.00   0.0  0
 D30  CONST_04  C5    C2   C1   C3     0.00   0.0  0
 D30  CONST_05  C1    C2   C5   C10    0.00   0.0  0
 D30  CONST_06  C1    C3   C8   C10    0.00   0.0  0
 D30  CONST_07  C15   C18  C23  C20    0.00   0.0  0
 D30  CONST_08  C15   C13  C16  C20    0.00   0.0  0
 D30  CONST_09  C31   C30  C28  C26    0.00   0.0  0
 D30  CONST_10  C31   C29  C27  C26    0.00   0.0  0
 D30  CONST_11  C30   C28  C26  C27    0.00   0.0  0
 D30  CONST_12  C30   C31  C29  C27    0.00   0.0  0
 D30  CONST_13  C29   C27  C26  C28    0.00   0.0  0
 D30  CONST_14  C29   C31  C30  C28    0.00   0.0  0
 D30  CONST_15  C23   C20  C16  C13    0.00   0.0  0
 D30  CONST_16  C23   C18  C15  C13    0.00   0.0  0
 D30  CONST_17  C18   C23  C20  C16    0.00   0.0  0
 D30  CONST_18  C18   C15  C13  C16    0.00   0.0  0
 D30  CONST_19  S7    C3   C1   C2   180.00   0.0  0
 D30  CONST_20  O11   C5   C2   C6     0.00   0.0  0
 D30  CONST_21  S7    C3   C8   C10  180.00   0.0  0
 D30  CONST_22  S7    C13  C16  C20  180.00   0.0  0
 D30  CONST_23  C32   C31  C29  C27  180.00   0.0  0
 D30  CONST_24  C32   C31  C30  C28  180.00   0.0  0
 D30  CONST_25  O25   C26  C27  C29  180.00   0.0  0
 D30  CONST_26  O25   C26  C28  C30  180.00   0.0  0
 D30  CONST_27  C1    C2   C5   O11  180.00   0.0  0
 D30  CONST_28  C8    C10  C5   O11  180.00   0.0  0
 D30  CONST_29  S7    C3   C1   C4     0.00   0.0  0
 D30  CONST_30  C18   C15  C13  S7   180.00   0.0  0
 D30  CONST_31  C24   C23  C20  C16  180.00   0.0  0
 D30  CONST_32  O1    C15  C13  C16  180.00   0.0  0
 D30  CONST_33  C24   C23  C18  C15  180.00   0.0  0
 D30  CONST_34  C23   C18  C15  O1   180.00   0.0  0
 D30  CONST_35  H10   C10  C5   C2   180.00   0.0  0
 D30  CONST_36  H18   C18  C23  C20  180.00   0.0  0
 D30  CONST_37  H30   C30  C28  C26  180.00   0.0  0
 D30  CONST_38  H29   C29  C27  C26  180.00   0.0  0
 D30  CONST_39  H28   C28  C26  C27  180.00   0.0  0
 D30  CONST_40  H27   C27  C26  C28  180.00   0.0  0
 D30  CONST_41  H8    C8   C10  C5   180.00   0.0  0
 D30  CONST_42  H20   C20  C16  C13  180.00   0.0  0
 D30  CONST_43  H16   C16  C13  C15  180.00   0.0  0
 D30  CONST_44  HO22  O22  C17  O21    0.00   0.0  0
 D30  Var_01    C9    C12  C6   C2    46.85  30.0  1
 D30  Var_02    C9    C4   C1   C2   -15.64  30.0  1
 D30  Var_03    C4    C9   C12  C6   -63.02  30.0  1
 D30  Var_04    C12   C6   C2   C5   164.03  30.0  1
 D30  Var_05    C1    C4   C9   C12   46.74  30.0  1
 D30  Var_06    C16   C13  S7   C3   117.17  30.0  3
 D30  Var_07    C13   C15  O1   C7   179.25  30.0  1
 D30  Var_08    O25   C24  C23  C20  114.22  30.0  1
 D30  Var_09    C23   C24  O25  C26  177.61  30.0  3
 D30  Var_10    F35   C32  C31  C29  -50.31  30.0  2
 D30  Var_11    C11   C7   O1   C15  176.20  30.0  3
 D30  Var_12    H14   C14  O11  C5    59.31  30.0  1
 D30  Var_13    O11   C14  C17  O21   -0.36  30.0  3
 D30  Var_14    C22   C21  C19  C11   30.94  30.0  3
 D30  Var_15    H22   C22  C21  C19  -59.18  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
 D30  plan-1  C20   0.020
 D30  plan-1  S7    0.020
 D30  plan-1  C13   0.020
 D30  plan-1  C16   0.020
 D30  plan-1  C15   0.020
 D30  plan-1  O1    0.020
 D30  plan-1  C18   0.020
 D30  plan-1  C23   0.020
 D30  plan-1  C24   0.020
 D30  plan-1  H20   0.020
 D30  plan-1  H16   0.020
 D30  plan-1  H18   0.020
 D30  plan-2  C26   0.020
 D30  plan-2  C27   0.020
 D30  plan-2  C28   0.020
 D30  plan-2  C29   0.020
 D30  plan-2  C30   0.020
 D30  plan-2  C31   0.020
 D30  plan-2  C32   0.020
 D30  plan-2  O25   0.020
 D30  plan-2  H27   0.020
 D30  plan-2  H28   0.020
 D30  plan-2  H29   0.020
 D30  plan-2  H30   0.020
 D30  plan-3  C2    0.020
 D30  plan-3  C3    0.020
 D30  plan-3  C6    0.020
 D30  plan-3  C10   0.020
 D30  plan-3  C5    0.020
 D30  plan-3  C8    0.020
 D30  plan-3  C4    0.020
 D30  plan-3  C1    0.020
 D30  plan-3  S7    0.020
 D30  plan-3  H10   0.020
 D30  plan-3  H8    0.020
 D30  plan-3  O11   0.020
 D30  plan-4  O21   0.020
 D30  plan-4  C17   0.020
 D30  plan-4  O22   0.020
 D30  plan-4  C14   0.020
 D30  plan-4  HO22  0.020

