data_8KM # _chem_comp.id 8KM _chem_comp.name N-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-11 _chem_comp.pdbx_modified_date 2017-11-17 _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 326.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8KM _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 5UR6 _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 8KM CAH C1 C 0 1 N N N N N N 81.771 8.351 19.897 -3.169 2.686 1.450 CAH 8KM 1 8KM CAI C2 C 0 1 N N N N N N 80.284 8.538 20.129 -3.639 1.684 2.506 CAI 8KM 2 8KM CAG C3 C 0 1 N N N N N N 81.285 9.135 21.108 -3.999 1.470 1.034 CAG 8KM 3 8KM CAA C4 C 0 1 Y N N N N N 81.437 10.538 21.089 -3.290 0.362 0.299 CAA 8KM 4 8KM CAB C5 C 0 1 Y N N N N N 81.374 11.324 19.926 -2.240 -0.299 0.895 CAB 8KM 5 8KM CAF C6 C 0 1 Y N N N N N 81.669 11.143 22.323 -3.701 0.001 -0.988 CAF 8KM 6 8KM CAJ C7 C 0 1 N N N N N N 81.733 10.348 23.483 -4.797 0.683 -1.609 CAJ 8KM 7 8KM NAK N1 N 0 1 N N N N N N 81.782 9.712 24.408 -5.665 1.224 -2.101 NAK 8KM 8 8KM CAE C8 C 0 1 Y N N N N N 81.831 12.520 22.425 -3.041 -1.028 -1.667 CAE 8KM 9 8KM CAD C9 C 0 1 Y N N N N N 81.768 13.284 21.266 -1.988 -1.681 -1.067 CAD 8KM 10 8KM CAC C10 C 0 1 Y N N N N N 81.552 12.713 20.012 -1.585 -1.322 0.216 CAC 8KM 11 8KM NAL N2 N 0 1 N N N N N N 81.491 13.572 18.966 -0.523 -1.989 0.822 NAL 8KM 12 8KM SAM S1 S 0 1 N N N N N N 82.258 13.304 17.484 1.032 -1.672 0.348 SAM 8KM 13 8KM OAW O1 O 0 1 N N N N N N 81.670 14.235 16.431 1.826 -2.523 1.162 OAW 8KM 14 8KM OAV O2 O 0 1 N N N N N N 82.060 11.860 17.054 1.006 -1.824 -1.064 OAV 8KM 15 8KM CAN C11 C 0 1 N N N N N N 84.059 13.631 17.630 1.296 0.066 0.797 CAN 8KM 16 8KM CAO C12 C 0 1 Y N N N N N 84.647 12.724 18.517 2.649 0.511 0.303 CAO 8KM 17 8KM CAT C13 C 0 1 Y N N N N N 85.144 11.513 18.050 3.761 0.368 1.112 CAT 8KM 18 8KM CAS C14 C 0 1 Y N N N N N 85.734 10.614 18.928 5.002 0.777 0.660 CAS 8KM 19 8KM CAR C15 C 0 1 Y N N N N N 85.848 10.905 20.279 5.130 1.329 -0.601 CAR 8KM 20 8KM CAU C16 C 0 1 N N N N N N 86.445 9.979 21.142 6.483 1.774 -1.094 CAU 8KM 21 8KM CAQ C17 C 0 1 Y N N N N N 85.355 12.119 20.751 4.019 1.471 -1.410 CAQ 8KM 22 8KM CAP C18 C 0 1 Y N N N N N 84.772 13.024 19.870 2.779 1.058 -0.960 CAP 8KM 23 8KM H1 H1 H 0 1 N N N N N N 82.228 7.359 20.031 -3.657 3.660 1.428 H1 8KM 24 8KM H2 H2 H 0 1 N N N N N N 82.268 8.874 19.067 -2.110 2.685 1.192 H2 8KM 25 8KM H3 H3 H 0 1 N N N N N N 79.703 9.197 19.467 -2.890 1.023 2.942 H3 8KM 26 8KM H4 H4 H 0 1 N N N N N N 79.663 7.682 20.431 -4.437 1.998 3.178 H4 8KM 27 8KM H5 H5 H 0 1 N N N N N N 81.371 8.620 22.076 -5.033 1.644 0.738 H5 8KM 28 8KM H6 H6 H 0 1 N N N N N N 81.189 10.860 18.968 -1.924 -0.024 1.890 H6 8KM 29 8KM H7 H7 H 0 1 N N N N N N 82.002 12.986 23.384 -3.356 -1.309 -2.660 H7 8KM 30 8KM H8 H8 H 0 1 N N N N N N 81.890 14.355 21.339 -1.478 -2.475 -1.591 H8 8KM 31 8KM H9 H9 H 0 1 N N N N N N 81.852 14.441 19.306 -0.694 -2.639 1.521 H9 8KM 32 8KM H10 H10 H 0 1 N N N N N N 84.528 13.527 16.640 0.522 0.681 0.339 H10 8KM 33 8KM H11 H11 H 0 1 N N N N N N 84.213 14.654 18.003 1.252 0.172 1.880 H11 8KM 34 8KM H12 H12 H 0 1 N N N N N N 85.071 11.270 17.000 3.660 -0.062 2.097 H12 8KM 35 8KM H13 H13 H 0 1 N N N N N N 86.110 9.674 18.553 5.870 0.666 1.292 H13 8KM 36 8KM H14 H14 H 0 1 N N N N N N 87.526 10.174 21.199 6.974 0.946 -1.605 H14 8KM 37 8KM H15 H15 H 0 1 N N N N N N 86.002 10.074 22.144 6.361 2.607 -1.786 H15 8KM 38 8KM H16 H16 H 0 1 N N N N N N 86.276 8.961 20.761 7.092 2.091 -0.247 H16 8KM 39 8KM H17 H17 H 0 1 N N N N N N 85.425 12.358 21.802 4.119 1.901 -2.395 H17 8KM 40 8KM H18 H18 H 0 1 N N N N N N 84.412 13.972 20.241 1.911 1.166 -1.593 H18 8KM 41 # 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 8KM OAW SAM DOUB N N 1 8KM OAV SAM DOUB N N 2 8KM SAM CAN SING N N 3 8KM SAM NAL SING N N 4 8KM CAN CAO SING N N 5 8KM CAT CAO DOUB Y N 6 8KM CAT CAS SING Y N 7 8KM CAO CAP SING Y N 8 8KM CAS CAR DOUB Y N 9 8KM NAL CAC SING N N 10 8KM CAP CAQ DOUB Y N 11 8KM CAH CAI SING N N 12 8KM CAH CAG SING N N 13 8KM CAB CAC DOUB Y N 14 8KM CAB CAA SING Y N 15 8KM CAC CAD SING Y N 16 8KM CAI CAG SING N N 17 8KM CAR CAQ SING Y N 18 8KM CAR CAU SING N N 19 8KM CAA CAG SING N N 20 8KM CAA CAF DOUB Y N 21 8KM CAD CAE DOUB Y N 22 8KM CAF CAE SING Y N 23 8KM CAF CAJ SING N N 24 8KM CAJ NAK TRIP N N 25 8KM CAH H1 SING N N 26 8KM CAH H2 SING N N 27 8KM CAI H3 SING N N 28 8KM CAI H4 SING N N 29 8KM CAG H5 SING N N 30 8KM CAB H6 SING N N 31 8KM CAE H7 SING N N 32 8KM CAD H8 SING N N 33 8KM NAL H9 SING N N 34 8KM CAN H10 SING N N 35 8KM CAN H11 SING N N 36 8KM CAT H12 SING N N 37 8KM CAS H13 SING N N 38 8KM CAU H14 SING N N 39 8KM CAU H15 SING N N 40 8KM CAU H16 SING N N 41 8KM CAQ H17 SING N N 42 8KM CAP H18 SING N N 43 # 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 8KM SMILES ACDLabs 12.01 "C1CC1c2c(ccc(c2)NS(Cc3ccc(cc3)C)(=O)=O)C#N" 8KM InChI InChI 1.03 InChI=1S/C18H18N2O2S/c1-13-2-4-14(5-3-13)12-23(21,22)20-17-9-8-16(11-19)18(10-17)15-6-7-15/h2-5,8-10,15,20H,6-7,12H2,1H3 8KM InChIKey InChI 1.03 PVSUTUAFYDGUTJ-UHFFFAOYSA-N 8KM SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(C[S](=O)(=O)Nc2ccc(C#N)c(c2)C3CC3)cc1" 8KM SMILES CACTVS 3.385 "Cc1ccc(C[S](=O)(=O)Nc2ccc(C#N)c(c2)C3CC3)cc1" 8KM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)CS(=O)(=O)Nc2ccc(c(c2)C3CC3)C#N" 8KM SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)CS(=O)(=O)Nc2ccc(c(c2)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 8KM "SYSTEMATIC NAME" ACDLabs 12.01 N-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide 8KM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ~{N}-(4-cyano-3-cyclopropyl-phenyl)-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 8KM 'Create component' 2017-02-11 RCSB 8KM 'Initial release' 2017-11-22 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 8KM CAH C 7.647 5.899 1 8KM CAI C 6.147 5.899 2 8KM CAG C 6.897 4.601 3 8KM CAA C 6.897 3.100 4 8KM CAB C 8.196 2.350 5 8KM CAF C 5.598 2.350 6 8KM CAJ C 4.299 3.100 7 8KM NAK N 3.000 3.850 8 8KM CAE C 5.598 0.851 9 8KM CAD C 6.897 0.101 10 8KM CAC C 8.196 0.851 11 8KM NAL N 9.495 0.101 12 8KM SAM S 9.495 -1.399 13 8KM OAW O 10.995 -1.399 14 8KM OAV O 7.995 -1.399 15 8KM CAN C 9.495 -2.900 16 8KM CAO C 10.794 -3.650 17 8KM CAT C 10.794 -5.149 18 8KM CAS C 12.093 -5.899 19 8KM CAR C 13.392 -5.149 20 8KM CAU C 14.691 -5.899 21 8KM CAQ C 13.392 -3.650 22 8KM CAP C 12.093 -2.900 23 # 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 8KM OAW SAM DOUBLE NONE 1 8KM OAV SAM DOUBLE NONE 2 8KM SAM CAN SINGLE NONE 3 8KM SAM NAL SINGLE NONE 4 8KM CAN CAO SINGLE NONE 5 8KM CAT CAO DOUBLE NONE 6 8KM CAT CAS SINGLE NONE 7 8KM CAO CAP SINGLE NONE 8 8KM CAS CAR DOUBLE NONE 9 8KM NAL CAC SINGLE NONE 10 8KM CAP CAQ DOUBLE NONE 11 8KM CAH CAI SINGLE NONE 12 8KM CAH CAG SINGLE NONE 13 8KM CAB CAC DOUBLE NONE 14 8KM CAB CAA SINGLE NONE 15 8KM CAC CAD SINGLE NONE 16 8KM CAI CAG SINGLE NONE 17 8KM CAR CAQ SINGLE NONE 18 8KM CAR CAU SINGLE NONE 19 8KM CAA CAG SINGLE NONE 20 8KM CAA CAF DOUBLE NONE 21 8KM CAD CAE DOUBLE NONE 22 8KM CAF CAE SINGLE NONE 23 8KM CAF CAJ SINGLE NONE 24 8KM CAJ NAK TRIPLE NONE 25 # 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 8KM MurckoScaffold S1 scaffold O=S(=O)(Cc1ccccc1)Nc1cccc(C2CC2)c1 InChI=1S/C16H17NO2S/c18-20(19,12-13-5-2-1-3-6-13)17-16-8-4-7-15(11-16)14-9-10-14/h1-8,11,14,17H,9-10,12H2 YNXLPNUFOZWVSS-UHFFFAOYSA-N 8KM cyclopropane F1 fragment C1CC1 InChI=1S/C3H6/c1-2-3-1/h1-3H2 LVZWSLJZHVFIQJ-UHFFFAOYSA-N 8KM phenyl F2 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N 8KM 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 8KM CAH S1 1 8KM CAI S1 1 8KM CAG S1 1 8KM CAA S1 1 8KM CAB S1 1 8KM CAF S1 1 8KM CAE S1 1 8KM CAD S1 1 8KM CAC S1 1 8KM NAL S1 1 8KM SAM S1 1 8KM OAW S1 1 8KM OAV S1 1 8KM CAN S1 1 8KM CAO S1 1 8KM CAT S1 1 8KM CAS S1 1 8KM CAR S1 1 8KM CAQ S1 1 8KM CAP S1 1 8KM CAH F1 1 8KM CAI F1 1 8KM CAG F1 1 8KM CAA F2 1 8KM CAB F2 1 8KM CAC F2 1 8KM CAD F2 1 8KM CAE F2 1 8KM CAF F2 1 8KM CAO F2 2 8KM CAT F2 2 8KM CAS F2 2 8KM CAR F2 2 8KM CAQ F2 2 8KM CAP F2 2 8KM CAC F3 1 8KM NAL F3 1 8KM SAM F3 1 8KM OAW F3 1 8KM OAV F3 1 8KM CAN F3 1 8KM CAO F3 1 8KM CAT F3 1 8KM CAS F3 1 8KM CAR F3 1 8KM CAQ F3 1 8KM CAP F3 1 # _pdbe_chem_comp_rdkit_properties.comp_id 8KM _pdbe_chem_comp_rdkit_properties.exactmw 326.109 _pdbe_chem_comp_rdkit_properties.amw 326.421 _pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 _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 23 _pdbe_chem_comp_rdkit_properties.NumAtoms 41 _pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 _pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 _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 1 _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 161.723 _pdbe_chem_comp_rdkit_properties.tpsa 69.960 _pdbe_chem_comp_rdkit_properties.CrippenClogP 3.087 _pdbe_chem_comp_rdkit_properties.CrippenMR 88.670 _pdbe_chem_comp_rdkit_properties.chi0v 11.936 _pdbe_chem_comp_rdkit_properties.chi1v 7.357 _pdbe_chem_comp_rdkit_properties.chi2v 3.364 _pdbe_chem_comp_rdkit_properties.chi3v 3.364 _pdbe_chem_comp_rdkit_properties.chi4v 2.242 _pdbe_chem_comp_rdkit_properties.chi0n 29.119 _pdbe_chem_comp_rdkit_properties.chi1n 14.864 _pdbe_chem_comp_rdkit_properties.chi2n 2.479 _pdbe_chem_comp_rdkit_properties.chi3n 2.479 _pdbe_chem_comp_rdkit_properties.chi4n 1.505 _pdbe_chem_comp_rdkit_properties.hallKierAlpha -2.320 _pdbe_chem_comp_rdkit_properties.kappa1 4.840 _pdbe_chem_comp_rdkit_properties.kappa2 6.054 _pdbe_chem_comp_rdkit_properties.kappa3 3.907 _pdbe_chem_comp_rdkit_properties.Phi 1.274 # 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 8KM UniChem SureChEMBL SCHEMBL20187004 8KM UniChem PubChem 131801432 # 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 8KM CAH -5.758 0.134 2.225 ETKDGv3 1 8KM CAI -6.421 0.084 0.862 ETKDGv3 2 8KM CAG -5.246 -0.838 1.167 ETKDGv3 3 8KM CAA -3.942 -0.454 0.508 ETKDGv3 4 8KM CAB -2.781 -0.100 1.365 ETKDGv3 5 8KM CAF -3.775 -0.517 -0.833 ETKDGv3 6 8KM CAJ -4.840 -0.932 -1.715 ETKDGv3 7 8KM NAK -5.693 -1.265 -2.423 ETKDGv3 8 8KM CAE -2.469 -0.167 -1.428 ETKDGv3 9 8KM CAD -1.438 0.180 -0.651 ETKDGv3 10 8KM CAC -1.587 0.207 0.828 ETKDGv3 11 8KM NAL -0.491 0.549 1.697 ETKDGv3 12 8KM SAM 1.128 0.849 1.151 ETKDGv3 13 8KM OAW 1.956 1.303 2.320 ETKDGv3 14 8KM OAV 1.123 1.937 0.115 ETKDGv3 15 8KM CAN 1.836 -0.655 0.496 ETKDGv3 16 8KM CAO 3.153 -0.367 -0.166 ETKDGv3 17 8KM CAT 4.296 -0.381 0.542 ETKDGv3 18 8KM CAS 5.582 -0.062 -0.112 ETKDGv3 19 8KM CAR 5.617 0.275 -1.412 ETKDGv3 20 8KM CAU 6.923 0.565 -2.088 ETKDGv3 21 8KM CAQ 4.356 0.292 -2.194 ETKDGv3 22 8KM CAP 3.193 -0.006 -1.603 ETKDGv3 23 8KM H1 -5.164 1.059 2.387 ETKDGv3 24 8KM H2 -6.362 -0.334 3.031 ETKDGv3 25 8KM H3 -6.198 0.967 0.224 ETKDGv3 26 8KM H4 -7.411 -0.418 0.860 ETKDGv3 27 8KM H5 -5.497 -1.908 1.330 ETKDGv3 28 8KM H6 -2.903 -0.098 2.441 ETKDGv3 29 8KM H7 -2.341 -0.191 -2.504 ETKDGv3 30 8KM H8 -0.501 0.433 -1.123 ETKDGv3 31 8KM H9 -0.652 0.593 2.729 ETKDGv3 32 8KM H10 1.137 -1.107 -0.237 ETKDGv3 33 8KM H11 1.964 -1.385 1.323 ETKDGv3 34 8KM H12 4.290 -0.624 1.598 ETKDGv3 35 8KM H13 6.494 -0.102 0.472 ETKDGv3 36 8KM H14 7.427 -0.389 -2.346 ETKDGv3 37 8KM H15 6.762 1.150 -3.018 ETKDGv3 38 8KM H16 7.584 1.158 -1.419 ETKDGv3 39 8KM H17 4.372 0.549 -3.245 ETKDGv3 40 8KM H18 2.277 0.018 -2.181 ETKDGv3 41 #