data_L6P
#
_chem_comp.id L6P
_chem_comp.name "1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C19 H22 N2 O3"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2019-02-07
_chem_comp.pdbx_modified_date 2019-11-01
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 326.390
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code L6P
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 6NWC
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
L6P CAA C1 C 0 1 Y N N N N N 20.900 32.206 -10.002 -3.414 0.390 -0.001 CAA L6P 1
L6P CAB C2 C 0 1 Y N N N N N 20.217 32.791 -8.941 -3.932 -0.906 0.041 CAB L6P 2
L6P CAC C3 C 0 1 Y N N N N N 19.139 32.131 -8.363 -3.185 -1.932 0.623 CAC L6P 3
L6P CAD C4 C 0 1 Y N N N N N 18.734 30.888 -8.852 -1.940 -1.659 1.153 CAD L6P 4
L6P CAE C5 C 0 1 Y N N N N N 19.412 30.292 -9.912 -1.433 -0.373 1.109 CAE L6P 5
L6P CAF C6 C 0 1 Y N N N N N 20.490 30.966 -10.492 -2.168 0.648 0.533 CAF L6P 6
L6P CAG C7 C 0 1 N N N N N N 20.650 34.079 -8.455 -5.224 -1.182 -0.511 CAG L6P 7
L6P CAI C8 C 0 1 N N N N N N 21.974 32.895 -10.583 -4.210 1.502 -0.632 CAI L6P 8
L6P CAJ C9 C 0 1 N N N N N N 22.717 32.171 -11.699 -3.511 2.849 -0.828 CAJ L6P 9
L6P CAK C10 C 0 1 N N N N N N 23.375 32.356 -10.333 -4.584 2.694 0.252 CAK L6P 10
L6P CAL C11 C 0 1 N N N N N N 19.001 29.043 -10.406 -0.073 -0.083 1.690 CAL L6P 11
L6P CAM C12 C 0 1 N N N N N N 19.750 27.857 -9.749 0.978 -0.265 0.626 CAM L6P 12
L6P CAO C13 C 0 1 N N N N N N 22.003 26.889 -9.204 3.299 -0.236 -0.116 CAO L6P 13
L6P CAQ C14 C 0 1 N N N N N N 23.647 28.355 -7.296 4.442 2.461 -0.171 CAQ L6P 14
L6P CAR C15 C 0 1 N N N N N N 22.207 27.965 -6.975 4.717 1.500 0.987 CAR L6P 15
L6P CAS C16 C 0 1 N N N N N N 21.840 26.683 -7.686 4.679 0.059 0.474 CAS L6P 16
L6P CAT C17 C 0 1 N N N N N N 23.458 27.274 -9.508 3.023 0.725 -1.275 CAT L6P 17
L6P CAU C18 C 0 1 N N N N N N 23.800 28.568 -8.795 3.062 2.166 -0.762 CAU L6P 18
L6P CAV C19 C 0 1 N N N N N N 21.695 25.586 -9.965 3.261 -1.655 -0.621 CAV L6P 19
L6P NAH N1 N 0 1 N N N N N N 21.018 35.114 -8.081 -6.249 -1.401 -0.949 NAH L6P 20
L6P NAN N2 N 0 1 N N N N N N 21.098 27.947 -9.715 2.277 -0.058 0.919 NAN L6P 21
L6P OAP O1 O 0 1 N N N N N N 19.117 26.902 -9.297 0.655 -0.598 -0.495 OAP L6P 22
L6P OAW O2 O 0 1 N N N N N N 21.356 25.700 -11.167 4.285 -2.209 -0.944 OAW L6P 23
L6P OAX O3 O 0 1 N N N N N N 21.797 24.507 -9.336 2.089 -2.304 -0.712 OAX L6P 24
L6P H1 H1 H 0 1 N N N N N N 18.614 32.581 -7.534 -3.580 -2.937 0.658 H1 L6P 25
L6P H2 H2 H 0 1 N N N N N N 17.889 30.385 -8.405 -1.361 -2.452 1.604 H2 L6P 26
L6P H3 H3 H 0 1 N N N N N N 21.011 30.523 -11.328 -1.766 1.650 0.502 H3 L6P 27
L6P H4 H4 H 0 1 N N N N N N 21.893 33.987 -10.692 -4.930 1.193 -1.391 H4 L6P 28
L6P H5 H5 H 0 1 N N N N N N 22.389 31.172 -12.021 -2.475 2.930 -0.500 H5 L6P 29
L6P H6 H6 H 0 1 N N N N N N 23.087 32.733 -12.569 -3.770 3.426 -1.716 H6 L6P 30
L6P H7 H7 H 0 1 N N N N N N 23.521 31.490 -9.671 -5.549 3.169 0.074 H7 L6P 31
L6P H8 H8 H 0 1 N N N N N N 24.220 33.051 -10.219 -4.253 2.673 1.290 H8 L6P 32
L6P H9 H9 H 0 1 N N N N N N 17.924 28.927 -10.214 -0.046 0.944 2.055 H9 L6P 33
L6P H10 H10 H 0 1 N N N N N N 19.185 29.017 -11.490 0.123 -0.767 2.515 H10 L6P 34
L6P H11 H11 H 0 1 N N N N N N 24.324 27.552 -6.970 4.469 3.488 0.194 H11 L6P 35
L6P H12 H12 H 0 1 N N N N N N 23.900 29.286 -6.767 5.202 2.329 -0.941 H12 L6P 36
L6P H13 H13 H 0 1 N N N N N N 21.532 28.768 -7.304 5.701 1.710 1.408 H13 L6P 37
L6P H14 H14 H 0 1 N N N N N N 22.104 27.820 -5.889 3.957 1.632 1.757 H14 L6P 38
L6P H15 H15 H 0 1 N N N N N N 20.796 26.421 -7.459 4.875 -0.626 1.299 H15 L6P 39
L6P H16 H16 H 0 1 N N N N N N 22.503 25.872 -7.350 5.439 -0.073 -0.296 H16 L6P 40
L6P H17 H17 H 0 1 N N N N N N 24.129 26.475 -9.159 3.784 0.593 -2.044 H17 L6P 41
L6P H18 H18 H 0 1 N N N N N N 23.582 27.409 -10.593 2.040 0.515 -1.695 H18 L6P 42
L6P H19 H19 H 0 1 N N N N N N 24.837 28.854 -9.024 2.302 2.298 0.008 H19 L6P 43
L6P H20 H20 H 0 1 N N N N N N 23.118 29.365 -9.127 2.866 2.851 -1.587 H20 L6P 44
L6P H21 H21 H 0 1 N N N N N N 21.515 28.788 -10.059 2.535 0.208 1.815 H21 L6P 45
L6P H22 H22 H 0 1 N N N N N N 21.577 23.783 -9.911 2.116 -3.213 -1.042 H22 L6P 46
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
L6P CAJ CAI SING N N 1
L6P CAJ CAK SING N N 2
L6P OAW CAV DOUB N N 3
L6P CAI CAK SING N N 4
L6P CAI CAA SING N N 5
L6P CAF CAA DOUB Y N 6
L6P CAF CAE SING Y N 7
L6P CAL CAE SING N N 8
L6P CAL CAM SING N N 9
L6P CAA CAB SING Y N 10
L6P CAV OAX SING N N 11
L6P CAV CAO SING N N 12
L6P CAE CAD DOUB Y N 13
L6P CAM NAN SING N N 14
L6P CAM OAP DOUB N N 15
L6P NAN CAO SING N N 16
L6P CAT CAO SING N N 17
L6P CAT CAU SING N N 18
L6P CAO CAS SING N N 19
L6P CAB CAG SING N N 20
L6P CAB CAC DOUB Y N 21
L6P CAD CAC SING Y N 22
L6P CAU CAQ SING N N 23
L6P CAG NAH TRIP N N 24
L6P CAS CAR SING N N 25
L6P CAQ CAR SING N N 26
L6P CAC H1 SING N N 27
L6P CAD H2 SING N N 28
L6P CAF H3 SING N N 29
L6P CAI H4 SING N N 30
L6P CAJ H5 SING N N 31
L6P CAJ H6 SING N N 32
L6P CAK H7 SING N N 33
L6P CAK H8 SING N N 34
L6P CAL H9 SING N N 35
L6P CAL H10 SING N N 36
L6P CAQ H11 SING N N 37
L6P CAQ H12 SING N N 38
L6P CAR H13 SING N N 39
L6P CAR H14 SING N N 40
L6P CAS H15 SING N N 41
L6P CAS H16 SING N N 42
L6P CAT H17 SING N N 43
L6P CAT H18 SING N N 44
L6P CAU H19 SING N N 45
L6P CAU H20 SING N N 46
L6P NAN H21 SING N N 47
L6P OAX H22 SING N N 48
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
L6P SMILES ACDLabs 12.01 "c1(c(C#N)ccc(c1)CC(NC2(CCCCC2)C(O)=O)=O)C3CC3"
L6P InChI InChI 1.03 InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24)
L6P InChIKey InChI 1.03 XZXSSWDGVSHUNZ-UHFFFAOYSA-N
L6P SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3"
L6P SMILES CACTVS 3.385 "OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3"
L6P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N"
L6P SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N"
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
L6P "SYSTEMATIC NAME" ACDLabs 12.01 "1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid"
L6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-(4-cyano-3-cyclopropyl-phenyl)ethanoylamino]cyclohexane-1-carboxylic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
L6P 'Create component' 2019-02-07 RCSB
L6P 'Initial release' 2019-11-06 RCSB
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
L6P CAA C 6.897 3.275 1
L6P CAB C 5.598 2.525 2
L6P CAC C 5.598 1.024 3
L6P CAD C 6.897 0.275 4
L6P CAE C 8.196 1.024 5
L6P CAF C 8.196 2.525 6
L6P CAG C 4.299 3.275 7
L6P CAI C 6.897 4.774 8
L6P CAJ C 7.647 6.074 9
L6P CAK C 6.147 6.074 10
L6P CAL C 9.495 0.275 11
L6P CAM C 9.495 -1.226 12
L6P CAO C 10.794 -3.475 13
L6P CAQ C 9.294 -6.074 14
L6P CAR C 10.794 -6.074 15
L6P CAS C 11.544 -4.774 16
L6P CAT C 9.294 -3.475 17
L6P CAU C 8.544 -4.774 18
L6P CAV C 12.294 -3.475 19
L6P NAH N 3.000 4.024 20
L6P NAN N 10.794 -1.976 21
L6P OAP O 8.196 -1.976 22
L6P OAW O 13.044 -4.774 23
L6P OAX O 13.044 -2.176 24
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
L6P CAJ CAI SINGLE NONE 1
L6P CAJ CAK SINGLE NONE 2
L6P OAW CAV DOUBLE NONE 3
L6P CAI CAK SINGLE NONE 4
L6P CAI CAA SINGLE NONE 5
L6P CAF CAA SINGLE NONE 6
L6P CAF CAE DOUBLE NONE 7
L6P CAL CAE SINGLE NONE 8
L6P CAL CAM SINGLE NONE 9
L6P CAA CAB DOUBLE NONE 10
L6P CAV OAX SINGLE NONE 11
L6P CAV CAO SINGLE NONE 12
L6P CAE CAD SINGLE NONE 13
L6P CAM NAN SINGLE NONE 14
L6P CAM OAP DOUBLE NONE 15
L6P NAN CAO SINGLE NONE 16
L6P CAT CAO SINGLE NONE 17
L6P CAT CAU SINGLE NONE 18
L6P CAO CAS SINGLE NONE 19
L6P CAB CAG SINGLE NONE 20
L6P CAB CAC SINGLE NONE 21
L6P CAD CAC DOUBLE NONE 22
L6P CAU CAQ SINGLE NONE 23
L6P CAG NAH TRIPLE NONE 24
L6P CAS CAR SINGLE NONE 25
L6P CAQ CAR SINGLE NONE 26
#
loop_
_pdbe_chem_comp_substructure.comp_id
_pdbe_chem_comp_substructure.substructure_name
_pdbe_chem_comp_substructure.id
_pdbe_chem_comp_substructure.substructure_type
_pdbe_chem_comp_substructure.substructure_smiles
_pdbe_chem_comp_substructure.substructure_inchis
_pdbe_chem_comp_substructure.substructure_inchikeys
L6P MurckoScaffold S1 scaffold O=C(Cc1cccc(C2CC2)c1)NC1CCCCC1 InChI=1S/C17H23NO/c19-17(18-16-7-2-1-3-8-16)12-13-5-4-6-15(11-13)14-9-10-14/h4-6,11,14,16H,1-3,7-10,12H2,(H,18,19) IFVNKVRVNODJNV-UHFFFAOYSA-N
L6P amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
L6P cyclohexane F2 fragment C1CCCCC1 InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 XDTMQSROBMDMFD-UHFFFAOYSA-N
L6P cyclopropane F3 fragment C1CC1 InChI=1S/C3H6/c1-2-3-1/h1-3H2 LVZWSLJZHVFIQJ-UHFFFAOYSA-N
L6P peptide F4 fragment NCC=O InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2 LYIIBVSRGJSHAV-UHFFFAOYSA-N
L6P phenyl F5 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
L6P CAA S1 1
L6P CAB S1 1
L6P CAC S1 1
L6P CAD S1 1
L6P CAE S1 1
L6P CAF S1 1
L6P CAI S1 1
L6P CAJ S1 1
L6P CAK S1 1
L6P CAL S1 1
L6P CAM S1 1
L6P CAO S1 1
L6P CAQ S1 1
L6P CAR S1 1
L6P CAS S1 1
L6P CAT S1 1
L6P CAU S1 1
L6P NAN S1 1
L6P OAP S1 1
L6P NAN F1 1
L6P CAM F1 1
L6P OAP F1 1
L6P CAL F1 1
L6P CAO F2 1
L6P CAT F2 1
L6P CAU F2 1
L6P CAQ F2 1
L6P CAR F2 1
L6P CAS F2 1
L6P CAI F3 1
L6P CAJ F3 1
L6P CAK F3 1
L6P OAW F4 1
L6P CAV F4 1
L6P CAO F4 1
L6P NAN F4 1
L6P CAA F5 1
L6P CAF F5 1
L6P CAE F5 1
L6P CAD F5 1
L6P CAC F5 1
L6P CAB F5 1
#
_pdbe_chem_comp_rdkit_properties.comp_id L6P
_pdbe_chem_comp_rdkit_properties.exactmw 326.163
_pdbe_chem_comp_rdkit_properties.amw 326.396
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 5
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 2
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 5
_pdbe_chem_comp_rdkit_properties.NumHBD 2
_pdbe_chem_comp_rdkit_properties.NumHBA 4
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 24
_pdbe_chem_comp_rdkit_properties.NumAtoms 46
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 1
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.526
_pdbe_chem_comp_rdkit_properties.NumRings 3
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 1
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 2
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 2
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 172.278
_pdbe_chem_comp_rdkit_properties.tpsa 90.190
_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.718
_pdbe_chem_comp_rdkit_properties.CrippenMR 87.633
_pdbe_chem_comp_rdkit_properties.chi0v 11.619
_pdbe_chem_comp_rdkit_properties.chi1v 6.283
_pdbe_chem_comp_rdkit_properties.chi2v 2.833
_pdbe_chem_comp_rdkit_properties.chi3v 2.833
_pdbe_chem_comp_rdkit_properties.chi4v 1.693
_pdbe_chem_comp_rdkit_properties.chi0n 33.619
_pdbe_chem_comp_rdkit_properties.chi1n 17.139
_pdbe_chem_comp_rdkit_properties.chi2n 2.833
_pdbe_chem_comp_rdkit_properties.chi3n 2.833
_pdbe_chem_comp_rdkit_properties.chi4n 1.693
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -2.350
_pdbe_chem_comp_rdkit_properties.kappa1 4.430
_pdbe_chem_comp_rdkit_properties.kappa2 6.641
_pdbe_chem_comp_rdkit_properties.kappa3 3.428
_pdbe_chem_comp_rdkit_properties.Phi 1.226
#
_pdbe_chem_comp_external_mappings.comp_id L6P
_pdbe_chem_comp_external_mappings.source UniChem
_pdbe_chem_comp_external_mappings.resource PubChem
_pdbe_chem_comp_external_mappings.resource_id 139592513
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
L6P CAA 3.365 0.297 0.424 ETKDGv3 1
L6P CAB 4.071 -0.640 -0.251 ETKDGv3 2
L6P CAC 3.624 -2.050 -0.239 ETKDGv3 3
L6P CAD 2.512 -2.403 0.412 ETKDGv3 4
L6P CAE 1.711 -1.384 1.128 ETKDGv3 5
L6P CAF 2.111 -0.101 1.114 ETKDGv3 6
L6P CAG 5.253 -0.303 -1.008 ETKDGv3 7
L6P CAI 3.753 1.757 0.402 ETKDGv3 8
L6P CAJ 5.067 2.087 1.101 ETKDGv3 9
L6P CAK 3.750 2.457 1.756 ETKDGv3 10
L6P CAL 0.416 -1.779 1.782 ETKDGv3 11
L6P CAM -0.699 -1.700 0.786 ETKDGv3 12
L6P CAO -2.318 -0.217 -0.561 ETKDGv3 13
L6P CAQ -5.062 0.847 -1.194 ETKDGv3 14
L6P CAR -4.795 -0.659 -1.147 ETKDGv3 15
L6P CAS -3.622 -0.993 -0.209 ETKDGv3 16
L6P CAT -2.648 1.301 -0.629 ETKDGv3 17
L6P CAU -3.800 1.612 -1.595 ETKDGv3 18
L6P CAV -1.711 -0.661 -1.883 ETKDGv3 19
L6P NAH 6.201 -0.034 -1.616 ETKDGv3 20
L6P NAN -1.324 -0.434 0.506 ETKDGv3 21
L6P OAP -1.038 -2.739 0.158 ETKDGv3 22
L6P OAW -2.113 -1.703 -2.468 ETKDGv3 23
L6P OAX -0.647 0.056 -2.425 ETKDGv3 24
L6P H1 4.196 -2.804 -0.767 ETKDGv3 25
L6P H2 2.191 -3.437 0.404 ETKDGv3 26
L6P H3 1.510 0.658 1.601 ETKDGv3 27
L6P H4 3.495 2.391 -0.473 ETKDGv3 28
L6P H5 5.587 1.236 1.593 ETKDGv3 29
L6P H6 5.614 2.950 0.668 ETKDGv3 30
L6P H7 3.523 3.544 1.715 ETKDGv3 31
L6P H8 3.513 1.833 2.644 ETKDGv3 32
L6P H9 0.494 -2.815 2.179 ETKDGv3 33
L6P H10 0.194 -1.117 2.648 ETKDGv3 34
L6P H11 -5.413 1.196 -0.198 ETKDGv3 35
L6P H12 -5.867 1.054 -1.932 ETKDGv3 36
L6P H13 -5.708 -1.178 -0.785 ETKDGv3 37
L6P H14 -4.586 -1.031 -2.173 ETKDGv3 38
L6P H15 -3.923 -0.742 0.833 ETKDGv3 39
L6P H16 -3.450 -2.089 -0.238 ETKDGv3 40
L6P H17 -1.750 1.881 -0.934 ETKDGv3 41
L6P H18 -2.935 1.664 0.384 ETKDGv3 42
L6P H19 -3.509 1.346 -2.635 ETKDGv3 43
L6P H20 -4.012 2.703 -1.571 ETKDGv3 44
L6P H21 -1.008 0.383 1.077 ETKDGv3 45
L6P H22 -0.211 -0.237 -3.291 ETKDGv3 46
#