data_OE3
#
_chem_comp.id OE3
_chem_comp.name ~{N}-[(1-ethyl-4-methyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide
_chem_comp.type non-polymer
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C19 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 2022-09-06
_chem_comp.pdbx_modified_date 2023-03-17
_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 356.439
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code OE3
_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 8AY8
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site PDBE
#
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
OE3 C1 C1 C 0 1 Y N N N N N -0.853 5.520 31.742 0.411 -0.400 0.641 C1 OE3 1
OE3 N2 N1 N 0 1 N N N N N N 2.820 6.949 30.252 4.546 -0.261 0.255 N2 OE3 2
OE3 C3 C2 C 0 1 Y N N N N N 0.522 7.346 30.978 2.545 -1.501 0.767 C3 OE3 3
OE3 C4 C3 C 0 1 Y N N N N N 1.599 6.485 30.797 3.175 -0.322 0.387 C4 OE3 4
OE3 C5 C4 C 0 1 Y N N N N N 1.462 5.126 31.123 2.400 0.825 0.129 C5 OE3 5
OE3 C6 C5 C 0 1 Y N N N N N 0.228 4.662 31.582 1.009 0.769 0.261 C6 OE3 6
OE3 C7 C6 C 0 1 N N N N N N 2.610 4.253 30.944 3.073 2.060 -0.277 C7 OE3 7
OE3 C11 C7 C 0 1 N N N N N N 2.892 8.287 29.642 5.351 -1.457 0.519 C11 OE3 8
OE3 C12 C8 C 0 1 N N N N N N -2.191 4.977 32.172 -1.088 -0.460 0.784 C12 OE3 9
OE3 C15 C9 C 0 1 Y N N N N N 2.049 6.336 34.830 -5.386 1.298 1.586 C15 OE3 10
OE3 C10 C10 C 0 1 N N N N N N 2.556 2.826 31.377 2.281 3.310 -0.562 C10 OE3 11
OE3 C13 C11 C 0 1 Y N N N N N 0.039 5.043 34.922 -4.267 0.014 -0.097 C13 OE3 12
OE3 C14 C12 C 0 1 Y N N N N N 0.665 6.278 34.830 -4.596 0.220 1.229 C14 OE3 13
OE3 C16 C13 C 0 1 Y N N N N N 2.796 5.183 34.932 -5.845 2.168 0.615 C16 OE3 14
OE3 C17 C14 C 0 1 Y N N N N N 2.163 3.960 35.052 -5.516 1.961 -0.711 C17 OE3 15
OE3 C18 C15 C 0 1 Y N N N N N 0.781 3.880 35.050 -4.726 0.884 -1.067 C18 OE3 16
OE3 C19 C16 C 0 1 N N N N N N 3.105 9.345 30.656 5.515 -2.257 -0.775 C19 OE3 17
OE3 C2 C17 C 0 1 Y N N N N N -0.684 6.863 31.451 1.172 -1.533 0.892 C2 OE3 18
OE3 C8 C18 C 0 1 N N N N N N 3.750 4.792 30.460 4.424 2.055 -0.389 C8 OE3 19
OE3 C9 C19 C 0 1 N N N N N N 3.933 6.145 30.097 5.155 0.878 -0.119 C9 OE3 20
OE3 N1 N2 N 0 1 N N N N N N -2.083 4.203 33.421 -1.685 -0.854 -0.494 N1 OE3 21
OE3 O1 O1 O 0 1 N N N N N N -2.188 4.113 35.862 -3.409 -2.325 0.481 O1 OE3 22
OE3 O2 O2 O 0 1 N N N N N N -2.214 6.281 34.689 -3.545 -1.632 -1.917 O2 OE3 23
OE3 O3 O3 O 0 1 N N N N N N 4.997 6.621 29.685 6.369 0.896 -0.225 O3 OE3 24
OE3 S1 S1 S 0 1 N N N N N N -1.715 4.948 34.803 -3.260 -1.360 -0.551 S1 OE3 25
OE3 H3 H1 H 0 1 N N N N N N 0.628 8.396 30.748 3.128 -2.389 0.964 H3 OE3 26
OE3 H6 H2 H 0 1 N N N N N N 0.111 3.614 31.818 0.410 1.645 0.064 H6 OE3 27
OE3 H11A H3 H 0 0 N N N N N N 3.727 8.307 28.926 6.332 -1.160 0.889 H11A OE3 28
OE3 H11B H4 H 0 0 N N N N N N 1.949 8.487 29.112 4.851 -2.073 1.266 H11B OE3 29
OE3 H12B H5 H 0 0 N N N N N N -2.883 5.817 32.331 -1.351 -1.191 1.549 H12B OE3 30
OE3 H12A H6 H 0 0 N N N N N N -2.583 4.323 31.379 -1.465 0.521 1.075 H12A OE3 31
OE3 H15 H7 H 0 1 N N N N N N 2.546 7.292 34.749 -5.647 1.456 2.621 H15 OE3 32
OE3 H10A H8 H 0 0 N N N N N N 1.544 2.589 31.736 2.174 3.890 0.355 H10A OE3 33
OE3 H10C H9 H 0 0 N N N N N N 2.805 2.175 30.526 2.803 3.908 -1.310 H10C OE3 34
OE3 H10B H10 H 0 0 N N N N N N 3.280 2.661 32.188 1.295 3.038 -0.938 H10B OE3 35
OE3 H14 H11 H 0 1 N N N N N N 0.080 7.183 34.759 -4.237 -0.460 1.987 H14 OE3 36
OE3 H16 H12 H 0 1 N N N N N N 3.875 5.235 34.918 -6.462 3.010 0.894 H16 OE3 37
OE3 H17 H13 H 0 1 N N N N N N 2.751 3.060 35.148 -5.875 2.642 -1.469 H17 OE3 38
OE3 H18 H14 H 0 1 N N N N N N 0.288 2.924 35.147 -4.468 0.723 -2.104 H18 OE3 39
OE3 H19C H15 H 0 0 N N N N N N 3.153 10.325 30.159 6.113 -3.146 -0.579 H19C OE3 40
OE3 H19A H16 H 0 0 N N N N N N 2.272 9.338 31.374 4.533 -2.553 -1.146 H19A OE3 41
OE3 H19B H17 H 0 0 N N N N N N 4.049 9.158 31.188 6.014 -1.640 -1.523 H19B OE3 42
OE3 H2 H18 H 0 1 N N N N N N -1.509 7.545 31.596 0.684 -2.450 1.187 H2 OE3 43
OE3 H8 H19 H 0 1 N N N N N N 4.596 4.131 30.340 4.943 2.954 -0.686 H8 OE3 44
OE3 H1 H20 H 0 1 N N N N N N -2.966 3.756 33.561 -1.157 -0.817 -1.307 H1 OE3 45
#
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
OE3 C11 N2 SING N N 1
OE3 C11 C19 SING N N 2
OE3 O3 C9 DOUB N N 3
OE3 C9 N2 SING N N 4
OE3 C9 C8 SING N N 5
OE3 N2 C4 SING N N 6
OE3 C8 C7 DOUB N N 7
OE3 C4 C3 DOUB Y N 8
OE3 C4 C5 SING Y N 9
OE3 C7 C5 SING N N 10
OE3 C7 C10 SING N N 11
OE3 C3 C2 SING Y N 12
OE3 C5 C6 DOUB Y N 13
OE3 C2 C1 DOUB Y N 14
OE3 C6 C1 SING Y N 15
OE3 C1 C12 SING N N 16
OE3 C12 N1 SING N N 17
OE3 N1 S1 SING N N 18
OE3 O2 S1 DOUB N N 19
OE3 S1 C13 SING N N 20
OE3 S1 O1 DOUB N N 21
OE3 C15 C14 DOUB Y N 22
OE3 C15 C16 SING Y N 23
OE3 C14 C13 SING Y N 24
OE3 C13 C18 DOUB Y N 25
OE3 C16 C17 DOUB Y N 26
OE3 C18 C17 SING Y N 27
OE3 C3 H3 SING N N 28
OE3 C6 H6 SING N N 29
OE3 C11 H11A SING N N 30
OE3 C11 H11B SING N N 31
OE3 C12 H12B SING N N 32
OE3 C12 H12A SING N N 33
OE3 C15 H15 SING N N 34
OE3 C10 H10A SING N N 35
OE3 C10 H10C SING N N 36
OE3 C10 H10B SING N N 37
OE3 C14 H14 SING N N 38
OE3 C16 H16 SING N N 39
OE3 C17 H17 SING N N 40
OE3 C18 H18 SING N N 41
OE3 C19 H19C SING N N 42
OE3 C19 H19A SING N N 43
OE3 C19 H19B SING N N 44
OE3 C2 H2 SING N N 45
OE3 C8 H8 SING N N 46
OE3 N1 H1 SING N N 47
#
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
OE3 InChI InChI 1.06 InChI=1S/C19H20N2O3S/c1-3-21-18-10-9-15(12-17(18)14(2)11-19(21)22)13-20-25(23,24)16-7-5-4-6-8-16/h4-12,20H,3,13H2,1-2H3
OE3 InChIKey InChI 1.06 ZRTFSGAREQNMFJ-UHFFFAOYSA-N
OE3 SMILES_CANONICAL CACTVS 3.385 CCN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3)ccc12
OE3 SMILES CACTVS 3.385 CCN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3)ccc12
OE3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 CCN1c2ccc(cc2C(=CC1=O)C)CNS(=O)(=O)c3ccccc3
OE3 SMILES "OpenEye OEToolkits" 3.1.0.0 CCN1c2ccc(cc2C(=CC1=O)C)CNS(=O)(=O)c3ccccc3
#
_pdbx_chem_comp_identifier.comp_id OE3
_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version 3.1.0.0
_pdbx_chem_comp_identifier.identifier ~{N}-[(1-ethyl-4-methyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OE3 'Create component' 2022-09-06 PDBE
OE3 'Initial release' 2023-03-22 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
OE3 C1 C 10.789 0.378 1
OE3 N2 N 14.787 -1.903 2
OE3 C3 C 12.147 -1.955 3
OE3 C4 C 13.489 -1.153 4
OE3 C5 C 13.489 0.347 5
OE3 C6 C 12.147 1.149 6
OE3 C7 C 14.787 1.097 7
OE3 C11 C 14.787 -3.403 8
OE3 C12 C 9.492 1.133 9
OE3 C15 C 4.308 4.153 10
OE3 C10 C 14.787 2.597 11
OE3 C13 C 5.598 1.898 12
OE3 C14 C 5.604 3.398 13
OE3 C16 C 3.006 3.408 14
OE3 C17 C 3.000 1.908 15
OE3 C18 C 4.296 1.153 16
OE3 C19 C 16.086 -4.153 17
OE3 C2 C 10.789 -1.184 18
OE3 C8 C 16.086 0.347 19
OE3 C9 C 16.086 -1.153 20
OE3 N1 N 8.190 0.388 21
OE3 O1 O 7.649 2.439 22
OE3 O2 O 6.139 -0.153 23
OE3 O3 O 17.385 -1.903 24
OE3 S1 S 6.894 1.143 25
#
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
OE3 C11 N2 SINGLE NONE 1
OE3 C11 C19 SINGLE NONE 2
OE3 O3 C9 DOUBLE NONE 3
OE3 C9 N2 SINGLE NONE 4
OE3 C9 C8 SINGLE NONE 5
OE3 N2 C4 SINGLE NONE 6
OE3 C8 C7 DOUBLE NONE 7
OE3 C4 C3 DOUBLE NONE 8
OE3 C4 C5 SINGLE NONE 9
OE3 C7 C5 SINGLE NONE 10
OE3 C7 C10 SINGLE NONE 11
OE3 C3 C2 SINGLE NONE 12
OE3 C5 C6 DOUBLE NONE 13
OE3 C2 C1 DOUBLE NONE 14
OE3 C6 C1 SINGLE NONE 15
OE3 C1 C12 SINGLE NONE 16
OE3 C12 N1 SINGLE NONE 17
OE3 N1 S1 SINGLE NONE 18
OE3 O2 S1 DOUBLE NONE 19
OE3 S1 C13 SINGLE NONE 20
OE3 S1 O1 DOUBLE NONE 21
OE3 C15 C14 DOUBLE NONE 22
OE3 C15 C16 SINGLE NONE 23
OE3 C14 C13 SINGLE NONE 24
OE3 C13 C18 DOUBLE NONE 25
OE3 C16 C17 DOUBLE NONE 26
OE3 C18 C17 SINGLE NONE 27
#
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
OE3 MurckoScaffold S1 scaffold 'O=c1ccc2cc(CNS(=O)(=O)c3ccccc3)ccc2[nH]1' InChI=1S/C16H14N2O3S/c19-16-9-7-13-10-12(6-8-15(13)18-16)11-17-22(20,21)14-4-2-1-3-5-14/h1-10,17H,11H2,(H,18,19) ILTYSUIRDNAJCH-UHFFFAOYSA-N
OE3 phenyl F1 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
OE3 pyridine F2 fragment c1ccncc1 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H JUJWROOIHBZHMG-UHFFFAOYSA-N
OE3 quinoline F3 fragment c1ccc2ncccc2c1 InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H SMWDFEZZVXVKRB-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
OE3 C1 S1 1
OE3 N2 S1 1
OE3 C3 S1 1
OE3 C4 S1 1
OE3 C5 S1 1
OE3 C6 S1 1
OE3 C7 S1 1
OE3 C12 S1 1
OE3 C15 S1 1
OE3 C13 S1 1
OE3 C14 S1 1
OE3 C16 S1 1
OE3 C17 S1 1
OE3 C18 S1 1
OE3 C2 S1 1
OE3 C8 S1 1
OE3 C9 S1 1
OE3 N1 S1 1
OE3 O1 S1 1
OE3 O2 S1 1
OE3 O3 S1 1
OE3 S1 S1 1
OE3 C1 F1 1
OE3 C2 F1 1
OE3 C3 F1 1
OE3 C4 F1 1
OE3 C5 F1 1
OE3 C6 F1 1
OE3 C15 F1 2
OE3 C14 F1 2
OE3 C13 F1 2
OE3 C18 F1 2
OE3 C17 F1 2
OE3 C16 F1 2
OE3 C4 F2 1
OE3 C5 F2 1
OE3 C7 F2 1
OE3 C8 F2 1
OE3 C9 F2 1
OE3 N2 F2 1
OE3 C1 F3 1
OE3 C6 F3 1
OE3 C5 F3 1
OE3 C4 F3 1
OE3 C3 F3 1
OE3 C2 F3 1
OE3 N2 F3 1
OE3 C9 F3 1
OE3 C8 F3 1
OE3 C7 F3 1
#
_pdbe_chem_comp_rdkit_properties.comp_id OE3
_pdbe_chem_comp_rdkit_properties.exactmw 356.119
_pdbe_chem_comp_rdkit_properties.amw 356.447
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 5
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 1
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 7
_pdbe_chem_comp_rdkit_properties.NumHBD 1
_pdbe_chem_comp_rdkit_properties.NumHBA 4
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 25
_pdbe_chem_comp_rdkit_properties.NumAtoms 45
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 6
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.211
_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 174.689
_pdbe_chem_comp_rdkit_properties.tpsa 68.170
_pdbe_chem_comp_rdkit_properties.CrippenClogP 3.062
_pdbe_chem_comp_rdkit_properties.CrippenMR 97.027
_pdbe_chem_comp_rdkit_properties.chi0v 12.844
_pdbe_chem_comp_rdkit_properties.chi1v 7.759
_pdbe_chem_comp_rdkit_properties.chi2v 3.877
_pdbe_chem_comp_rdkit_properties.chi3v 3.877
_pdbe_chem_comp_rdkit_properties.chi4v 2.419
_pdbe_chem_comp_rdkit_properties.chi0n 32.027
_pdbe_chem_comp_rdkit_properties.chi1n 16.266
_pdbe_chem_comp_rdkit_properties.chi2n 2.826
_pdbe_chem_comp_rdkit_properties.chi3n 2.826
_pdbe_chem_comp_rdkit_properties.chi4n 1.757
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -2.440
_pdbe_chem_comp_rdkit_properties.kappa1 5.281
_pdbe_chem_comp_rdkit_properties.kappa2 6.818
_pdbe_chem_comp_rdkit_properties.kappa3 3.498
_pdbe_chem_comp_rdkit_properties.Phi 1.440
#
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
OE3 UniChem PubChem 167311790
OE3 UniChem CCDC MISNEL
#
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
OE3 C1 -0.000 0.913 -0.422 ETKDGv3 1
OE3 N2 -4.218 0.232 0.022 ETKDGv3 2
OE3 C3 -2.321 1.401 -1.002 ETKDGv3 3
OE3 C4 -2.797 0.468 -0.149 ETKDGv3 4
OE3 C5 -1.825 -0.365 0.626 ETKDGv3 5
OE3 C6 -0.502 -0.140 0.488 ETKDGv3 6
OE3 C7 -2.345 -1.445 1.516 ETKDGv3 7
OE3 C11 -5.246 1.087 -0.599 ETKDGv3 8
OE3 C12 1.481 1.112 -0.592 ETKDGv3 9
OE3 C15 5.526 -1.539 0.931 ETKDGv3 10
OE3 C10 -1.406 -2.294 2.339 ETKDGv3 11
OE3 C13 4.580 0.193 -0.514 ETKDGv3 12
OE3 C14 4.846 -1.225 -0.179 ETKDGv3 13
OE3 C16 6.013 -0.469 1.827 ETKDGv3 14
OE3 C17 5.771 0.813 1.531 ETKDGv3 15
OE3 C18 5.018 1.162 0.308 ETKDGv3 16
OE3 C19 -5.575 0.597 -2.005 ETKDGv3 17
OE3 C2 -0.872 1.627 -1.145 ETKDGv3 18
OE3 C8 -3.661 -1.693 1.571 ETKDGv3 19
OE3 C9 -4.637 -0.900 0.811 ETKDGv3 20
OE3 N1 1.965 0.283 -1.698 ETKDGv3 21
OE3 O1 4.138 -0.277 -3.095 ETKDGv3 22
OE3 O2 3.862 2.025 -2.340 ETKDGv3 23
OE3 O3 -5.854 -1.226 0.867 ETKDGv3 24
OE3 S1 3.655 0.584 -1.962 ETKDGv3 25
OE3 H3 -2.972 2.006 -1.615 ETKDGv3 26
OE3 H6 0.227 -0.732 1.025 ETKDGv3 27
OE3 H11A -4.923 2.148 -0.621 ETKDGv3 28
OE3 H11B -6.177 1.082 0.010 ETKDGv3 29
OE3 H12B 1.689 2.185 -0.796 ETKDGv3 30
OE3 H12A 2.001 0.841 0.354 ETKDGv3 31
OE3 H15 5.719 -2.575 1.176 ETKDGv3 32
OE3 H10A -1.949 -3.012 2.992 ETKDGv3 33
OE3 H10C -0.790 -1.644 2.995 ETKDGv3 34
OE3 H10B -0.743 -2.877 1.666 ETKDGv3 35
OE3 H14 4.487 -2.013 -0.829 ETKDGv3 36
OE3 H16 6.563 -0.726 2.723 ETKDGv3 37
OE3 H17 6.124 1.598 2.187 ETKDGv3 38
OE3 H18 4.820 2.204 0.092 ETKDGv3 39
OE3 H19C -4.668 0.606 -2.645 ETKDGv3 40
OE3 H19A -6.341 1.259 -2.462 ETKDGv3 41
OE3 H19B -5.976 -0.438 -1.963 ETKDGv3 42
OE3 H2 -0.524 2.379 -1.844 ETKDGv3 43
OE3 H8 -4.039 -2.495 2.194 ETKDGv3 44
OE3 H1 1.878 -0.721 -1.416 ETKDGv3 45
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