data_PYV
#
_chem_comp.id PYV
_chem_comp.name 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C16 H13 Br N2 O2 S"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms Pyrabactin
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2010-06-09
_chem_comp.pdbx_modified_date 2020-06-17
_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 377.256
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code PYV
_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 3NEF
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site PDBJ
#
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
PYV S S S 0 1 N N N N N N -54.961 40.290 -22.255 -1.189 -1.987 0.450 S PYV 1
PYV BR BR BR 0 0 N N N N N N -60.954 39.897 -24.304 4.495 0.699 -0.984 BR PYV 2
PYV C1 C1 C 0 1 Y N N N N N -59.182 40.119 -23.670 2.826 -0.074 -0.541 C1 PYV 3
PYV N1 N1 N 0 1 N N N N N N -54.959 40.839 -20.742 -2.333 -0.790 0.408 N1 PYV 4
PYV O1 O1 O 0 1 N N N N N N -54.159 41.145 -23.072 -1.113 -2.421 1.801 O1 PYV 5
PYV C2 C2 C 0 1 Y N N N N N -58.646 41.464 -23.335 2.155 0.317 0.630 C2 PYV 6
PYV N2 N2 N 0 1 Y N N N N N -57.302 39.743 -18.086 -5.045 -0.010 -1.002 N2 PYV 7
PYV O2 O2 O 0 1 N N N N N N -54.458 38.946 -22.292 -1.482 -2.860 -0.632 O2 PYV 8
PYV C3 C3 C 0 1 Y N N N N N -57.249 41.563 -22.876 0.905 -0.274 0.945 C3 PYV 9
PYV C4 C4 C 0 1 Y N N N N N -56.465 40.314 -22.766 0.362 -1.239 0.080 C4 PYV 10
PYV C5 C5 C 0 1 Y N N N N N -57.054 39.109 -23.102 1.041 -1.593 -1.046 C5 PYV 11
PYV C6 C6 C 0 1 Y N N N N N -58.367 39.007 -23.534 2.266 -1.009 -1.359 C6 PYV 12
PYV C7 C7 C 0 1 Y N N N N N -56.733 42.810 -22.575 0.234 0.117 2.116 C7 PYV 13
PYV C8 C8 C 0 1 Y N N N N N -57.536 43.948 -22.705 0.791 1.054 2.930 C8 PYV 14
PYV C9 C9 C 0 1 Y N N N N N -58.854 43.853 -23.130 2.020 1.635 2.621 C9 PYV 15
PYV C10 C10 C 0 1 Y N N N N N -59.409 42.616 -23.457 2.698 1.281 1.496 C10 PYV 16
PYV C11 C11 C 0 1 N N N N N N -55.327 40.016 -19.605 -2.607 -0.082 -0.845 C11 PYV 17
PYV C12 C12 C 0 1 Y N N N N N -56.726 40.391 -19.123 -3.927 0.637 -0.737 C12 PYV 18
PYV C13 C13 C 0 1 Y N N N N N -58.528 40.050 -17.634 -6.223 0.578 -0.922 C13 PYV 19
PYV C14 C14 C 0 1 Y N N N N N -59.269 41.063 -18.224 -6.326 1.906 -0.554 C14 PYV 20
PYV C15 C15 C 0 1 Y N N N N N -58.701 41.743 -19.280 -5.172 2.619 -0.268 C15 PYV 21
PYV C16 C16 C 0 1 Y N N N N N -57.429 41.415 -19.728 -3.952 1.967 -0.363 C16 PYV 22
PYV HN1 HN1 H 0 1 N N N N N N -54.016 41.123 -20.567 -2.822 -0.557 1.213 HN1 PYV 23
PYV H5 H5 H 0 1 N N N N N N -56.465 38.207 -23.024 0.621 -2.335 -1.709 H5 PYV 24
PYV H6 H6 H 0 1 N N N N N N -58.766 38.032 -23.772 2.782 -1.304 -2.261 H6 PYV 25
PYV H7 H7 H 0 1 N N N N N N -55.711 42.905 -22.240 -0.719 -0.324 2.368 H7 PYV 26
PYV H8 H8 H 0 1 N N N N N N -57.123 44.918 -22.470 0.273 1.353 3.830 H8 PYV 27
PYV H9 H9 H 0 1 N N N N N N -59.456 44.746 -23.208 2.439 2.377 3.284 H9 PYV 28
PYV H10 H10 H 0 1 N N N N N N -60.430 42.555 -23.804 3.650 1.740 1.269 H10 PYV 29
PYV H11 H11 H 0 1 N N N N N N -55.316 38.957 -19.903 -1.814 0.641 -1.035 H11 PYV 30
PYV H11A H11A H 0 0 N N N N N N -54.606 40.177 -18.790 -2.649 -0.799 -1.665 H11A PYV 31
PYV H13 H13 H 0 1 N N N N N N -58.942 39.502 -16.801 -7.117 0.015 -1.147 H13 PYV 32
PYV H14 H14 H 0 1 N N N N N N -60.258 41.311 -17.868 -7.293 2.382 -0.490 H14 PYV 33
PYV H15 H15 H 0 1 N N N N N N -59.250 42.538 -19.763 -5.222 3.658 0.023 H15 PYV 34
PYV H16 H16 H 0 1 N N N N N N -56.989 41.960 -20.550 -3.033 2.492 -0.147 H16 PYV 35
#
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
PYV S N1 SING N N 1
PYV S O1 DOUB N N 2
PYV S O2 DOUB N N 3
PYV S C4 SING N N 4
PYV BR C1 SING N N 5
PYV C1 C2 DOUB Y N 6
PYV C1 C6 SING Y N 7
PYV N1 C11 SING N N 8
PYV C2 C3 SING Y N 9
PYV C2 C10 SING Y N 10
PYV N2 C12 DOUB Y N 11
PYV N2 C13 SING Y N 12
PYV C3 C4 DOUB Y N 13
PYV C3 C7 SING Y N 14
PYV C4 C5 SING Y N 15
PYV C5 C6 DOUB Y N 16
PYV C7 C8 DOUB Y N 17
PYV C8 C9 SING Y N 18
PYV C9 C10 DOUB Y N 19
PYV C11 C12 SING N N 20
PYV C12 C16 SING Y N 21
PYV C13 C14 DOUB Y N 22
PYV C14 C15 SING Y N 23
PYV C15 C16 DOUB Y N 24
PYV N1 HN1 SING N N 25
PYV C5 H5 SING N N 26
PYV C6 H6 SING N N 27
PYV C7 H7 SING N N 28
PYV C8 H8 SING N N 29
PYV C9 H9 SING N N 30
PYV C10 H10 SING N N 31
PYV C11 H11 SING N N 32
PYV C11 H11A SING N N 33
PYV C13 H13 SING N N 34
PYV C14 H14 SING N N 35
PYV C15 H15 SING N N 36
PYV C16 H16 SING N N 37
#
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
PYV SMILES ACDLabs 12.01 Brc2c1c(cccc1)c(cc2)S(=O)(=O)NCc3ncccc3
PYV SMILES_CANONICAL CACTVS 3.370 Brc1ccc(c2ccccc12)[S](=O)(=O)NCc3ccccn3
PYV SMILES CACTVS 3.370 Brc1ccc(c2ccccc12)[S](=O)(=O)NCc3ccccn3
PYV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1ccc2c(c1)c(ccc2Br)S(=O)(=O)NCc3ccccn3
PYV SMILES "OpenEye OEToolkits" 1.7.0 c1ccc2c(c1)c(ccc2Br)S(=O)(=O)NCc3ccccn3
PYV InChI InChI 1.03 InChI=1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2
PYV InChIKey InChI 1.03 GJSDYQXOSHKOGX-UHFFFAOYSA-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
PYV "SYSTEMATIC NAME" ACDLabs 12.01 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
PYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PYV 'Create component' 2010-06-09 PDBJ
PYV 'Modify aromatic_flag' 2011-06-04 RCSB
PYV 'Modify descriptor' 2011-06-04 RCSB
PYV 'Modify synonyms' 2020-06-05 PDBE
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id PYV
_pdbx_chem_comp_synonyms.name Pyrabactin
_pdbx_chem_comp_synonyms.provenance ?
_pdbx_chem_comp_synonyms.type ?
#
_pdbe_chem_comp_synonyms.comp_id PYV
_pdbe_chem_comp_synonyms.name Pyrabactin
_pdbe_chem_comp_synonyms.provenance wwPDB
_pdbe_chem_comp_synonyms.type ?
#
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
PYV S S 5.598 0.375 1
PYV BR Br 5.598 6.375 2
PYV C1 C 5.598 4.875 3
PYV N1 N 5.598 -1.125 4
PYV O1 O 4.098 0.375 5
PYV C2 C 6.897 4.125 6
PYV N2 N 3.000 -4.125 7
PYV O2 O 7.098 0.375 8
PYV C3 C 6.897 2.625 9
PYV C4 C 5.598 1.875 10
PYV C5 C 4.299 2.625 11
PYV C6 C 4.299 4.125 12
PYV C7 C 8.238 1.823 13
PYV C8 C 9.597 2.594 14
PYV C9 C 9.597 4.156 15
PYV C10 C 8.238 4.927 16
PYV C11 C 4.299 -1.875 17
PYV C12 C 4.299 -3.375 18
PYV C13 C 3.000 -5.625 19
PYV C14 C 4.299 -6.375 20
PYV C15 C 5.598 -5.625 21
PYV C16 C 5.598 -4.125 22
#
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
PYV S N1 SINGLE NONE 1
PYV S O1 DOUBLE NONE 2
PYV S O2 DOUBLE NONE 3
PYV S C4 SINGLE NONE 4
PYV BR C1 SINGLE NONE 5
PYV C1 C2 DOUBLE NONE 6
PYV C1 C6 SINGLE NONE 7
PYV N1 C11 SINGLE NONE 8
PYV C2 C3 SINGLE NONE 9
PYV C2 C10 SINGLE NONE 10
PYV N2 C12 DOUBLE NONE 11
PYV N2 C13 SINGLE NONE 12
PYV C3 C4 DOUBLE NONE 13
PYV C3 C7 SINGLE NONE 14
PYV C4 C5 SINGLE NONE 15
PYV C5 C6 DOUBLE NONE 16
PYV C7 C8 DOUBLE NONE 17
PYV C8 C9 SINGLE NONE 18
PYV C9 C10 DOUBLE NONE 19
PYV C11 C12 SINGLE NONE 20
PYV C12 C16 SINGLE NONE 21
PYV C13 C14 DOUBLE NONE 22
PYV C14 C15 SINGLE NONE 23
PYV C15 C16 DOUBLE NONE 24
#
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
PYV MurckoScaffold S1 scaffold O=S(=O)(NCc1ccccn1)c1cccc2ccccc12 InChI=1S/C16H14N2O2S/c19-21(20,18-12-14-8-3-4-11-17-14)16-10-5-7-13-6-1-2-9-15(13)16/h1-11,18H,12H2 LYUIYUXDRYTIOE-UHFFFAOYSA-N
PYV napthalene F1 fragment c1ccc2ccccc2c1 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H UFWIBTONFRDIAS-UHFFFAOYSA-N
PYV phenyl F2 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
PYV pyridine F3 fragment c1ccncc1 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H JUJWROOIHBZHMG-UHFFFAOYSA-N
PYV Z55017634 F4 fragment CS(=O)(=O)NCc1ccccn1 InChI=1S/C7H10N2O2S/c1-12(10,11)9-6-7-4-2-3-5-8-7/h2-5,9H,6H2,1H3 COZJGYDYFGRADG-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
PYV S S1 1
PYV C1 S1 1
PYV N1 S1 1
PYV O1 S1 1
PYV C2 S1 1
PYV N2 S1 1
PYV O2 S1 1
PYV C3 S1 1
PYV C4 S1 1
PYV C5 S1 1
PYV C6 S1 1
PYV C7 S1 1
PYV C8 S1 1
PYV C9 S1 1
PYV C10 S1 1
PYV C11 S1 1
PYV C12 S1 1
PYV C13 S1 1
PYV C14 S1 1
PYV C15 S1 1
PYV C16 S1 1
PYV C5 F1 1
PYV C6 F1 1
PYV C1 F1 1
PYV C2 F1 1
PYV C3 F1 1
PYV C4 F1 1
PYV C7 F1 1
PYV C8 F1 1
PYV C9 F1 1
PYV C10 F1 1
PYV C1 F2 1
PYV C2 F2 1
PYV C3 F2 1
PYV C4 F2 1
PYV C5 F2 1
PYV C6 F2 1
PYV C2 F2 2
PYV C3 F2 2
PYV C7 F2 2
PYV C8 F2 2
PYV C9 F2 2
PYV C10 F2 2
PYV C12 F3 1
PYV C16 F3 1
PYV C15 F3 1
PYV C14 F3 1
PYV C13 F3 1
PYV N2 F3 1
PYV C4 F4 1
PYV S F4 1
PYV O1 F4 1
PYV O2 F4 1
PYV N1 F4 1
PYV C11 F4 1
PYV C12 F4 1
PYV C16 F4 1
PYV C15 F4 1
PYV C14 F4 1
PYV C13 F4 1
PYV N2 F4 1
#
_pdbe_chem_comp_rdkit_properties.comp_id PYV
_pdbe_chem_comp_rdkit_properties.exactmw 375.988
_pdbe_chem_comp_rdkit_properties.amw 377.263
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 1
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 4
_pdbe_chem_comp_rdkit_properties.NumHBD 1
_pdbe_chem_comp_rdkit_properties.NumHBA 3
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 22
_pdbe_chem_comp_rdkit_properties.NumAtoms 35
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 6
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.062
_pdbe_chem_comp_rdkit_properties.NumRings 3
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 3
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 1
_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 155.256
_pdbe_chem_comp_rdkit_properties.tpsa 59.060
_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.885
_pdbe_chem_comp_rdkit_properties.CrippenMR 88.009
_pdbe_chem_comp_rdkit_properties.chi0v 12.900
_pdbe_chem_comp_rdkit_properties.chi1v 7.813
_pdbe_chem_comp_rdkit_properties.chi2v 4.165
_pdbe_chem_comp_rdkit_properties.chi3v 4.165
_pdbe_chem_comp_rdkit_properties.chi4v 2.795
_pdbe_chem_comp_rdkit_properties.chi0n 23.497
_pdbe_chem_comp_rdkit_properties.chi1n 12.027
_pdbe_chem_comp_rdkit_properties.chi2n 2.417
_pdbe_chem_comp_rdkit_properties.chi3n 2.417
_pdbe_chem_comp_rdkit_properties.chi4n 1.510
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.760
_pdbe_chem_comp_rdkit_properties.kappa1 6.033
_pdbe_chem_comp_rdkit_properties.kappa2 6.158
_pdbe_chem_comp_rdkit_properties.kappa3 3.038
_pdbe_chem_comp_rdkit_properties.Phi 1.689
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
PYV UniChem ChEMBL CHEMBL1235543
PYV UniChem ChEBI 73159
PYV UniChem ZINC ZINC000000864555
PYV UniChem fdasrs L9PM5Q6DDW
PYV UniChem 'EPA CompTox Dashboard' DTXSID80360553
PYV UniChem eMolecules 1346935
PYV UniChem SureChEMBL SCHEMBL9932519
PYV UniChem PubChem 1125790
PYV UniChem Mcule MCULE-4382700453
PYV UniChem Nikkaji J2.728.646A
#
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
PYV S 0.133 1.837 -1.445 ETKDGv3 1
PYV BR 5.024 -2.491 -1.731 ETKDGv3 2
PYV C1 3.602 -1.217 -1.520 ETKDGv3 3
PYV N1 -1.384 1.065 -1.088 ETKDGv3 4
PYV O1 0.360 3.006 -0.529 ETKDGv3 5
PYV C2 3.335 -0.596 -0.351 ETKDGv3 6
PYV N2 -2.927 -1.275 0.551 ETKDGv3 7
PYV O2 0.057 2.380 -2.844 ETKDGv3 8
PYV C3 2.204 0.385 -0.264 ETKDGv3 9
PYV C4 1.472 0.665 -1.378 ETKDGv3 10
PYV C5 1.781 -0.047 -2.640 ETKDGv3 11
PYV C6 2.780 -0.929 -2.705 ETKDGv3 12
PYV C7 1.942 0.991 1.069 ETKDGv3 13
PYV C8 2.710 0.696 2.123 ETKDGv3 14
PYV C9 3.842 -0.240 2.019 ETKDGv3 15
PYV C10 4.137 -0.851 0.869 ETKDGv3 16
PYV C11 -1.415 0.609 0.301 ETKDGv3 17
PYV C12 -2.757 0.017 0.607 ETKDGv3 18
PYV C13 -4.206 -1.882 0.803 ETKDGv3 19
PYV C14 -5.266 -1.118 1.090 ETKDGv3 20
PYV C15 -5.108 0.348 1.143 ETKDGv3 21
PYV C16 -3.911 0.896 0.910 ETKDGv3 22
PYV HN1 -1.447 0.226 -1.710 ETKDGv3 23
PYV H5 1.190 0.139 -3.527 ETKDGv3 24
PYV H6 2.986 -1.436 -3.639 ETKDGv3 25
PYV H7 1.117 1.659 1.239 ETKDGv3 26
PYV H8 2.492 1.147 3.083 ETKDGv3 27
PYV H9 4.439 -0.441 2.899 ETKDGv3 28
PYV H10 4.977 -1.533 0.855 ETKDGv3 29
PYV H11 -0.625 -0.155 0.477 ETKDGv3 30
PYV H11A -1.245 1.465 0.988 ETKDGv3 31
PYV H13 -4.307 -2.959 0.758 ETKDGv3 32
PYV H14 -6.232 -1.569 1.280 ETKDGv3 33
PYV H15 -5.961 0.976 1.367 ETKDGv3 34
PYV H16 -3.789 1.971 0.942 ETKDGv3 35
#