data_1W7
#
_chem_comp.id 1W7
_chem_comp.name N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C18 H20 N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2013-06-28
_chem_comp.pdbx_modified_date 2013-08-09
_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 344.428
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code 1W7
_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 4LGB
_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
1W7 C1 C1 C 0 1 Y N N N N N 19.361 -13.954 -15.462 3.299 -0.148 -0.442 C1 1W7 1
1W7 C2 C2 C 0 1 Y N N N N N 20.409 -14.356 -14.550 3.121 0.641 0.688 C2 1W7 2
1W7 C3 C3 C 0 1 Y N N N N N 18.025 -14.298 -15.059 2.336 -0.154 -1.442 C3 1W7 3
1W7 C4 C4 C 0 1 Y N N N N N 17.733 -14.992 -13.852 1.202 0.624 -1.313 C4 1W7 4
1W7 C5 C5 C 0 1 Y N N N N N 18.784 -15.384 -12.960 1.025 1.412 -0.184 C5 1W7 5
1W7 C7 C7 C 0 1 Y N N N N N 20.121 -15.051 -13.340 1.989 1.418 0.817 C7 1W7 6
1W7 C8 C8 C 0 1 N N N N N N 18.615 -12.611 -17.508 4.842 -1.442 -1.886 C8 1W7 7
1W7 C9 C9 C 0 1 N N N N N N 21.849 -14.045 -14.864 4.169 0.644 1.771 C9 1W7 8
1W7 C10 C10 C 0 1 Y N N N N N 17.747 -10.696 -11.129 -5.546 -0.513 1.014 C10 1W7 9
1W7 C11 C11 C 0 1 Y N N N N N 19.026 -10.322 -11.630 -5.640 -1.614 0.184 C11 1W7 10
1W7 C12 C12 C 0 1 N N N N N N 21.916 -12.699 -15.578 4.799 -0.745 1.877 C12 1W7 11
1W7 C13 C13 C 0 1 N N N N N N 20.937 -12.638 -16.746 5.194 -1.234 0.510 C13 1W7 12
1W7 C15 C15 C 0 1 N N N N N N 18.504 -14.188 -9.606 -1.855 0.260 0.826 C15 1W7 13
1W7 C16 C16 C 0 1 Y N N N N N 18.675 -12.845 -10.305 -3.190 -0.403 0.601 C16 1W7 14
1W7 C17 C17 C 0 1 Y N N N N N 19.952 -12.445 -10.814 -3.285 -1.500 -0.234 C17 1W7 15
1W7 C18 C18 C 0 1 Y N N N N N 17.577 -11.949 -10.472 -4.321 0.094 1.221 C18 1W7 16
1W7 C19 C19 C 0 1 Y N N N N N 20.128 -11.197 -11.471 -4.509 -2.107 -0.441 C19 1W7 17
1W7 N1 N1 N 0 1 N N N N N N 18.584 -16.093 -11.729 -0.124 2.200 -0.053 N1 1W7 18
1W7 N2 N2 N 0 1 N N N N N N 19.635 -13.275 -16.661 4.447 -0.940 -0.567 N2 1W7 19
1W7 O1 O1 O 0 1 N N N N N N 17.204 -16.471 -9.622 -1.445 0.997 -1.705 O1 1W7 20
1W7 O2 O2 O 0 1 N N N N N N 21.280 -12.053 -17.746 6.194 -1.909 0.380 O2 1W7 21
1W7 O3 O3 O 0 1 N N N N N N 16.413 -14.823 -11.129 -2.514 2.636 -0.192 O3 1W7 22
1W7 S1 S1 S 0 1 N N N N N N 17.600 -15.402 -10.527 -1.610 1.562 -0.412 S1 1W7 23
1W7 C20 C20 C 0 1 N N N N N N 19.219 -8.962 -12.347 -6.975 -2.277 -0.041 C20 1W7 24
1W7 H1 H1 H 0 1 N N N N N N 17.205 -14.017 -15.702 2.474 -0.766 -2.321 H1 1W7 25
1W7 H2 H2 H 0 1 N N N N N N 16.708 -15.226 -13.605 0.453 0.619 -2.091 H2 1W7 26
1W7 H3 H3 H 0 1 N N N N N N 20.937 -15.334 -12.691 1.851 2.031 1.696 H3 1W7 27
1W7 H4 H4 H 0 1 N N N N N N 17.653 -13.135 -17.403 5.757 -2.027 -1.793 H4 1W7 28
1W7 H5 H5 H 0 1 N N N N N N 18.499 -11.565 -17.190 4.048 -2.070 -2.288 H5 1W7 29
1W7 H6 H6 H 0 1 N N N N N N 18.936 -12.641 -18.560 5.015 -0.601 -2.558 H6 1W7 30
1W7 H7 H7 H 0 1 N N N N N N 22.264 -14.830 -15.514 4.940 1.375 1.528 H7 1W7 31
1W7 H8 H8 H 0 1 N N N N N N 22.429 -13.998 -13.931 3.706 0.907 2.722 H8 1W7 32
1W7 H9 H9 H 0 1 N N N N N N 16.905 -10.030 -11.247 -6.430 -0.125 1.499 H9 1W7 33
1W7 H10 H10 H 0 1 N N N N N N 22.937 -12.546 -15.959 5.683 -0.693 2.513 H10 1W7 34
1W7 H11 H11 H 0 1 N N N N N N 21.669 -11.902 -14.862 4.079 -1.436 2.314 H11 1W7 35
1W7 H12 H12 H 0 1 N N N N N N 17.974 -14.014 -8.658 -1.830 0.698 1.824 H12 1W7 36
1W7 H13 H13 H 0 1 N N N N N N 19.505 -14.594 -9.397 -1.061 -0.482 0.735 H13 1W7 37
1W7 H14 H14 H 0 1 N N N N N N 20.799 -13.105 -10.696 -2.403 -1.882 -0.726 H14 1W7 38
1W7 H15 H15 H 0 1 N N N N N N 16.603 -12.224 -10.095 -4.248 0.957 1.867 H15 1W7 39
1W7 H16 H16 H 0 1 N N N N N N 21.100 -10.917 -11.848 -4.583 -2.968 -1.089 H16 1W7 40
1W7 H17 H17 H 0 1 N N N N N N 18.182 -16.978 -11.963 -0.050 3.119 0.248 H17 1W7 41
1W7 H18 H18 H 0 1 N N N N N N 19.040 -9.087 -13.425 -7.124 -3.056 0.706 H18 1W7 42
1W7 H19 H19 H 0 1 N N N N N N 18.507 -8.229 -11.940 -7.768 -1.534 0.045 H19 1W7 43
1W7 H20 H20 H 0 1 N N N N N N 20.247 -8.605 -12.185 -6.997 -2.718 -1.037 H20 1W7 44
#
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
1W7 O2 C13 DOUB N N 1
1W7 C8 N2 SING N N 2
1W7 C13 N2 SING N N 3
1W7 C13 C12 SING N N 4
1W7 N2 C1 SING N N 5
1W7 C12 C9 SING N N 6
1W7 C1 C3 DOUB Y N 7
1W7 C1 C2 SING Y N 8
1W7 C3 C4 SING Y N 9
1W7 C9 C2 SING N N 10
1W7 C2 C7 DOUB Y N 11
1W7 C4 C5 DOUB Y N 12
1W7 C7 C5 SING Y N 13
1W7 C5 N1 SING N N 14
1W7 C20 C11 SING N N 15
1W7 N1 S1 SING N N 16
1W7 C11 C19 DOUB Y N 17
1W7 C11 C10 SING Y N 18
1W7 C19 C17 SING Y N 19
1W7 O3 S1 DOUB N N 20
1W7 C10 C18 DOUB Y N 21
1W7 C17 C16 DOUB Y N 22
1W7 S1 O1 DOUB N N 23
1W7 S1 C15 SING N N 24
1W7 C18 C16 SING Y N 25
1W7 C16 C15 SING N N 26
1W7 C3 H1 SING N N 27
1W7 C4 H2 SING N N 28
1W7 C7 H3 SING N N 29
1W7 C8 H4 SING N N 30
1W7 C8 H5 SING N N 31
1W7 C8 H6 SING N N 32
1W7 C9 H7 SING N N 33
1W7 C9 H8 SING N N 34
1W7 C10 H9 SING N N 35
1W7 C12 H10 SING N N 36
1W7 C12 H11 SING N N 37
1W7 C15 H12 SING N N 38
1W7 C15 H13 SING N N 39
1W7 C17 H14 SING N N 40
1W7 C18 H15 SING N N 41
1W7 C19 H16 SING N N 42
1W7 N1 H17 SING N N 43
1W7 C20 H18 SING N N 44
1W7 C20 H19 SING N N 45
1W7 C20 H20 SING N N 46
#
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
1W7 SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2C)Cc3ccc(cc3)C
1W7 InChI InChI 1.03 InChI=1S/C18H20N2O3S/c1-13-3-5-14(6-4-13)12-24(22,23)19-16-8-9-17-15(11-16)7-10-18(21)20(17)2/h3-6,8-9,11,19H,7,10,12H2,1-2H3
1W7 InChIKey InChI 1.03 JKRLUDGFPXLBQG-UHFFFAOYSA-N
1W7 SMILES_CANONICAL CACTVS 3.385 CN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
1W7 SMILES CACTVS 3.385 CN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
1W7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1ccc(cc1)CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C
1W7 SMILES "OpenEye OEToolkits" 1.7.6 Cc1ccc(cc1)CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C
#
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
1W7 "SYSTEMATIC NAME" ACDLabs 12.01 N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
1W7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N-(1-methyl-2-oxidanylidene-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1W7 'Create component' 2013-06-28 RCSB
1W7 'Initial release' 2013-08-14 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
1W7 C1 C 14.691 -0.724 1
1W7 C2 C 14.691 0.776 2
1W7 C3 C 13.392 -1.474 3
1W7 C4 C 12.093 -0.724 4
1W7 C5 C 12.093 0.776 5
1W7 C7 C 13.392 1.526 6
1W7 C8 C 16.015 -3.026 7
1W7 C9 C 16.032 1.578 8
1W7 C10 C 5.598 3.026 9
1W7 C11 C 4.299 2.276 10
1W7 C12 C 17.391 0.807 11
1W7 C13 C 17.391 -0.755 12
1W7 C15 C 8.196 0.026 13
1W7 C16 C 6.897 0.776 14
1W7 C17 C 5.598 0.026 15
1W7 C18 C 6.897 2.276 16
1W7 C19 C 4.299 0.776 17
1W7 N1 N 10.794 1.526 18
1W7 N2 N 16.032 -1.526 19
1W7 O1 O 10.245 -0.523 20
1W7 O2 O 18.687 -1.510 21
1W7 O3 O 8.745 2.075 22
1W7 S1 S 9.495 0.776 23
1W7 C20 C 3.000 3.026 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
1W7 O2 C13 DOUBLE NONE 1
1W7 C8 N2 SINGLE NONE 2
1W7 C13 N2 SINGLE NONE 3
1W7 C13 C12 SINGLE NONE 4
1W7 N2 C1 SINGLE NONE 5
1W7 C12 C9 SINGLE NONE 6
1W7 C1 C3 DOUBLE NONE 7
1W7 C1 C2 SINGLE NONE 8
1W7 C3 C4 SINGLE NONE 9
1W7 C9 C2 SINGLE NONE 10
1W7 C2 C7 DOUBLE NONE 11
1W7 C4 C5 DOUBLE NONE 12
1W7 C7 C5 SINGLE NONE 13
1W7 C5 N1 SINGLE NONE 14
1W7 C20 C11 SINGLE NONE 15
1W7 N1 S1 SINGLE NONE 16
1W7 C11 C19 SINGLE NONE 17
1W7 C11 C10 DOUBLE NONE 18
1W7 C19 C17 DOUBLE NONE 19
1W7 O3 S1 DOUBLE NONE 20
1W7 C10 C18 SINGLE NONE 21
1W7 C17 C16 SINGLE NONE 22
1W7 S1 O1 DOUBLE NONE 23
1W7 S1 C15 SINGLE NONE 24
1W7 C18 C16 DOUBLE NONE 25
1W7 C16 C15 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
1W7 MurckoScaffold S1 scaffold O=C1CCc2cc(NS(=O)(=O)Cc3ccccc3)ccc2N1 InChI=1S/C16H16N2O3S/c19-16-9-6-13-10-14(7-8-15(13)17-16)18-22(20,21)11-12-4-2-1-3-5-12/h1-5,7-8,10,18H,6,9,11H2,(H,17,19) FWBLAJXIEOCCHJ-UHFFFAOYSA-N
1W7 amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
1W7 phenyl F2 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
1W7 Z133621020 F3 fragment CNS(=O)(=O)Cc1ccccc1 InChI=1S/C8H11NO2S/c1-9-12(10,11)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 NYLBABUQWKLNCW-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
1W7 C1 S1 1
1W7 C2 S1 1
1W7 C3 S1 1
1W7 C4 S1 1
1W7 C5 S1 1
1W7 C7 S1 1
1W7 C9 S1 1
1W7 C10 S1 1
1W7 C11 S1 1
1W7 C12 S1 1
1W7 C13 S1 1
1W7 C15 S1 1
1W7 C16 S1 1
1W7 C17 S1 1
1W7 C18 S1 1
1W7 C19 S1 1
1W7 N1 S1 1
1W7 N2 S1 1
1W7 O1 S1 1
1W7 O2 S1 1
1W7 O3 S1 1
1W7 S1 S1 1
1W7 N2 F1 1
1W7 C13 F1 1
1W7 O2 F1 1
1W7 C12 F1 1
1W7 C1 F2 1
1W7 C3 F2 1
1W7 C4 F2 1
1W7 C5 F2 1
1W7 C7 F2 1
1W7 C2 F2 1
1W7 C10 F2 2
1W7 C11 F2 2
1W7 C19 F2 2
1W7 C17 F2 2
1W7 C16 F2 2
1W7 C18 F2 2
1W7 C5 F3 1
1W7 N1 F3 1
1W7 S1 F3 1
1W7 O3 F3 1
1W7 O1 F3 1
1W7 C15 F3 1
1W7 C16 F3 1
1W7 C17 F3 1
1W7 C19 F3 1
1W7 C11 F3 1
1W7 C10 F3 1
1W7 C18 F3 1
#
_pdbe_chem_comp_rdkit_properties.comp_id 1W7
_pdbe_chem_comp_rdkit_properties.exactmw 344.119
_pdbe_chem_comp_rdkit_properties.amw 344.436
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 5
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 1
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 6
_pdbe_chem_comp_rdkit_properties.NumHBD 1
_pdbe_chem_comp_rdkit_properties.NumHBA 3
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 24
_pdbe_chem_comp_rdkit_properties.NumAtoms 44
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 6
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 1
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.278
_pdbe_chem_comp_rdkit_properties.NumRings 3
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 2
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1
_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 170.062
_pdbe_chem_comp_rdkit_properties.tpsa 66.480
_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.921
_pdbe_chem_comp_rdkit_properties.CrippenMR 93.153
_pdbe_chem_comp_rdkit_properties.chi0v 12.344
_pdbe_chem_comp_rdkit_properties.chi1v 7.509
_pdbe_chem_comp_rdkit_properties.chi2v 3.453
_pdbe_chem_comp_rdkit_properties.chi3v 3.453
_pdbe_chem_comp_rdkit_properties.chi4v 2.340
_pdbe_chem_comp_rdkit_properties.chi0n 31.527
_pdbe_chem_comp_rdkit_properties.chi1n 16.016
_pdbe_chem_comp_rdkit_properties.chi2n 2.568
_pdbe_chem_comp_rdkit_properties.chi3n 2.568
_pdbe_chem_comp_rdkit_properties.chi4n 1.602
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -2.340
_pdbe_chem_comp_rdkit_properties.kappa1 4.850
_pdbe_chem_comp_rdkit_properties.kappa2 6.280
_pdbe_chem_comp_rdkit_properties.kappa3 3.591
_pdbe_chem_comp_rdkit_properties.Phi 1.269
#
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
1W7 UniChem ZINC ZINC000008962455
1W7 UniChem eMolecules 12210992
1W7 UniChem SureChEMBL SCHEMBL17771425
1W7 UniChem PubChem 40889570
1W7 UniChem Mcule MCULE-6626685148
#
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
1W7 C1 -1.524 1.244 0.522 ETKDGv3 1
1W7 C2 -1.850 -0.208 0.522 ETKDGv3 2
1W7 C3 -0.474 1.677 1.246 ETKDGv3 3
1W7 C4 0.344 0.725 2.021 ETKDGv3 4
1W7 C5 0.062 -0.587 2.010 ETKDGv3 5
1W7 C7 -1.120 -1.066 1.253 ETKDGv3 6
1W7 C8 -2.271 3.593 -0.100 ETKDGv3 7
1W7 C9 -3.038 -0.680 -0.270 ETKDGv3 8
1W7 C10 3.289 0.035 -0.360 ETKDGv3 9
1W7 C11 2.459 0.631 -1.233 ETKDGv3 10
1W7 C12 -3.143 0.090 -1.589 ETKDGv3 11
1W7 C13 -3.127 1.575 -1.350 ETKDGv3 12
1W7 C15 1.477 -3.270 0.393 ETKDGv3 13
1W7 C16 1.854 -1.944 -0.211 ETKDGv3 14
1W7 C17 0.952 -1.296 -1.196 ETKDGv3 15
1W7 C18 2.982 -1.313 0.162 ETKDGv3 16
1W7 C19 1.230 -0.074 -1.666 ETKDGv3 17
1W7 N1 0.941 -1.505 2.678 ETKDGv3 18
1W7 N2 -2.320 2.138 -0.293 ETKDGv3 19
1W7 O1 -0.040 -3.962 2.525 ETKDGv3 20
1W7 O2 -3.782 2.324 -2.125 ETKDGv3 21
1W7 O3 2.361 -3.712 2.881 ETKDGv3 22
1W7 S1 1.169 -3.148 2.160 ETKDGv3 23
1W7 C20 2.723 2.030 -1.703 ETKDGv3 24
1W7 H1 -0.179 2.717 1.247 ETKDGv3 25
1W7 H2 1.211 1.095 2.555 ETKDGv3 26
1W7 H3 -1.380 -2.115 1.269 ETKDGv3 27
1W7 H4 -1.369 4.006 -0.598 ETKDGv3 28
1W7 H5 -2.246 3.838 0.983 ETKDGv3 29
1W7 H6 -3.172 4.088 -0.519 ETKDGv3 30
1W7 H7 -3.959 -0.520 0.331 ETKDGv3 31
1W7 H8 -2.957 -1.766 -0.499 ETKDGv3 32
1W7 H9 4.179 0.543 -0.010 ETKDGv3 33
1W7 H10 -2.286 -0.176 -2.245 ETKDGv3 34
1W7 H11 -4.082 -0.201 -2.106 ETKDGv3 35
1W7 H12 0.563 -3.669 -0.096 ETKDGv3 36
1W7 H13 2.293 -4.002 0.215 ETKDGv3 37
1W7 H14 0.047 -1.796 -1.517 ETKDGv3 38
1W7 H15 3.653 -1.764 0.882 ETKDGv3 39
1W7 H16 0.547 0.399 -2.361 ETKDGv3 40
1W7 H17 1.617 -1.138 3.385 ETKDGv3 41
1W7 H18 2.221 2.215 -2.676 ETKDGv3 42
1W7 H19 3.813 2.199 -1.839 ETKDGv3 43
1W7 H20 2.333 2.750 -0.953 ETKDGv3 44
#