data_A2O
#
_chem_comp.id A2O
_chem_comp.name N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C19 H22 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 358.455
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code A2O
_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 4LGA
_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
A2O C1 C1 C 0 1 Y N N N N N 19.887 -14.074 -15.413 -2.657 0.350 0.199 C1 A2O 1
A2O C2 C2 C 0 1 Y N N N N N 20.835 -14.680 -14.490 -2.275 1.538 -0.411 C2 A2O 2
A2O C3 C3 C 0 1 Y N N N N N 18.497 -14.248 -15.077 -1.789 -0.292 1.072 C3 A2O 3
A2O C4 C4 C 0 1 Y N N N N N 18.064 -14.957 -13.931 -0.546 0.251 1.333 C4 A2O 4
A2O C5 C5 C 0 1 Y N N N N N 19.013 -15.540 -13.039 -0.165 1.439 0.724 C5 A2O 5
A2O C6 C6 C 0 1 N N N N N N 18.854 -12.989 -18.552 -4.066 -2.598 0.392 C6 A2O 6
A2O C7 C7 C 0 1 Y N N N N N 20.395 -15.391 -13.347 -1.034 2.082 -0.149 C7 A2O 7
A2O C8 C8 C 0 1 N N N N N N 19.454 -12.388 -17.292 -4.484 -1.196 0.840 C8 A2O 8
A2O C9 C9 C 0 1 N N N N N N 22.319 -14.572 -14.716 -3.220 2.232 -1.357 C9 A2O 9
A2O C10 C10 C 0 1 Y N N N N N 18.392 -10.468 -10.380 4.754 -2.648 -0.751 C10 A2O 10
A2O C11 C11 C 0 1 Y N N N N N 19.205 -10.005 -11.458 5.988 -2.116 -1.071 C11 A2O 11
A2O C12 C12 C 0 1 N N N N N N 22.635 -13.256 -15.400 -4.037 1.189 -2.120 C12 A2O 12
A2O C13 C13 C 0 1 N N N N N N 21.698 -12.976 -16.580 -4.609 0.182 -1.159 C13 A2O 13
A2O C14 C14 C 0 1 N N N N N N 17.997 -11.945 -19.269 -4.660 -3.636 1.346 C14 A2O 14
A2O C15 C15 C 0 1 N N N N N N 19.549 -14.170 -10.060 2.586 0.442 -0.718 C15 A2O 15
A2O C16 C16 C 0 1 Y N N N N N 19.427 -12.723 -10.539 3.787 -0.460 -0.841 C16 A2O 16
A2O C17 C17 C 0 1 Y N N N N N 20.235 -12.233 -11.617 5.020 0.072 -1.167 C17 A2O 17
A2O C18 C18 C 0 1 Y N N N N N 18.505 -11.816 -9.926 3.652 -1.821 -0.638 C18 A2O 18
A2O C19 C19 C 0 1 Y N N N N N 20.128 -10.891 -12.075 6.122 -0.756 -1.280 C19 A2O 19
A2O N1 N1 N 0 1 N N N N N N 18.651 -16.244 -11.866 1.094 1.989 0.989 N1 A2O 20
A2O N2 N2 N 0 1 N N N N N N 20.297 -13.355 -16.545 -3.915 -0.201 -0.073 N2 A2O 21
A2O O1 O1 O 0 1 N N N N N N 17.932 -16.127 -9.377 2.087 -0.056 1.855 O1 A2O 22
A2O O2 O2 O 0 1 N N N N N N 22.140 -12.374 -17.526 -5.703 -0.296 -1.370 O2 A2O 23
A2O O3 O3 O 0 1 N N N N N N 17.015 -14.484 -10.844 3.503 1.900 1.320 O3 A2O 24
A2O S1 S1 S 0 1 N N N N N N 18.213 -15.254 -10.518 2.436 1.020 0.995 S1 A2O 25
A2O H1 H1 H 0 1 N N N N N N 17.751 -13.818 -15.729 -2.085 -1.215 1.546 H1 A2O 26
A2O H2 H2 H 0 1 N N N N N N 17.008 -15.057 -13.730 0.129 -0.248 2.012 H2 A2O 27
A2O H3 H3 H 0 1 N N N N N N 18.228 -13.852 -18.282 -4.432 -2.780 -0.618 H3 A2O 28
A2O H4 H4 H 0 1 N N N N N N 19.663 -13.318 -19.220 -2.979 -2.674 0.404 H4 A2O 29
A2O H5 H5 H 0 1 N N N N N N 21.129 -15.833 -12.690 -0.738 3.006 -0.624 H5 A2O 30
A2O H6 H6 H 0 1 N N N N N N 20.074 -11.524 -17.574 -5.571 -1.120 0.829 H6 A2O 31
A2O H7 H7 H 0 1 N N N N N N 18.636 -12.054 -16.637 -4.118 -1.013 1.850 H7 A2O 32
A2O H8 H8 H 0 1 N N N N N N 22.654 -15.405 -15.352 -3.893 2.877 -0.791 H8 A2O 33
A2O H9 H9 H 0 1 N N N N N N 22.841 -14.616 -13.749 -2.649 2.834 -2.064 H9 A2O 34
A2O H10 H10 H 0 1 N N N N N N 17.690 -9.797 -9.907 4.649 -3.712 -0.593 H10 A2O 35
A2O H11 H11 H 0 1 N N N N N N 19.119 -8.985 -11.803 6.849 -2.763 -1.160 H11 A2O 36
A2O H12 H12 H 0 1 N N N N N N 23.670 -13.289 -15.770 -4.850 1.683 -2.652 H12 A2O 37
A2O H13 H13 H 0 1 N N N N N N 22.534 -12.442 -14.667 -3.393 0.678 -2.837 H13 A2O 38
A2O H14 H14 H 0 1 N N N N N N 17.566 -12.386 -20.180 -4.363 -4.635 1.026 H14 A2O 39
A2O H15 H15 H 0 1 N N N N N N 17.186 -11.616 -18.602 -4.294 -3.453 2.356 H15 A2O 40
A2O H16 H16 H 0 1 N N N N N N 18.622 -11.082 -19.541 -5.747 -3.560 1.334 H16 A2O 41
A2O H17 H17 H 0 1 N N N N N N 20.479 -14.586 -10.476 2.706 1.299 -1.381 H17 A2O 42
A2O H18 H18 H 0 1 N N N N N N 19.612 -14.158 -8.962 1.688 -0.108 -0.996 H18 A2O 43
A2O H19 H19 H 0 1 N N N N N N 20.941 -12.898 -12.092 5.124 1.134 -1.334 H19 A2O 44
A2O H20 H20 H 0 1 N N N N N N 17.886 -12.156 -9.109 2.687 -2.237 -0.392 H20 A2O 45
A2O H21 H21 H 0 1 N N N N N N 20.747 -10.546 -12.890 7.086 -0.341 -1.535 H21 A2O 46
A2O H22 H22 H 0 1 N N N N N N 17.871 -16.830 -12.085 1.180 2.938 1.169 H22 A2O 47
#
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
A2O C14 C6 SING N N 1
A2O C6 C8 SING N N 2
A2O O2 C13 DOUB N N 3
A2O C8 N2 SING N N 4
A2O C13 N2 SING N N 5
A2O C13 C12 SING N N 6
A2O N2 C1 SING N N 7
A2O C1 C3 DOUB Y N 8
A2O C1 C2 SING Y N 9
A2O C12 C9 SING N N 10
A2O C3 C4 SING Y N 11
A2O C9 C2 SING N N 12
A2O C2 C7 DOUB Y N 13
A2O C4 C5 DOUB Y N 14
A2O C7 C5 SING Y N 15
A2O C5 N1 SING N N 16
A2O C19 C17 DOUB Y N 17
A2O C19 C11 SING Y N 18
A2O N1 S1 SING N N 19
A2O C17 C16 SING Y N 20
A2O C11 C10 DOUB Y N 21
A2O O3 S1 DOUB N N 22
A2O C16 C15 SING N N 23
A2O C16 C18 DOUB Y N 24
A2O S1 C15 SING N N 25
A2O S1 O1 DOUB N N 26
A2O C10 C18 SING Y N 27
A2O C3 H1 SING N N 28
A2O C4 H2 SING N N 29
A2O C6 H3 SING N N 30
A2O C6 H4 SING N N 31
A2O C7 H5 SING N N 32
A2O C8 H6 SING N N 33
A2O C8 H7 SING N N 34
A2O C9 H8 SING N N 35
A2O C9 H9 SING N N 36
A2O C10 H10 SING N N 37
A2O C11 H11 SING N N 38
A2O C12 H12 SING N N 39
A2O C12 H13 SING N N 40
A2O C14 H14 SING N N 41
A2O C14 H15 SING N N 42
A2O C14 H16 SING N N 43
A2O C15 H17 SING N N 44
A2O C15 H18 SING N N 45
A2O C17 H19 SING N N 46
A2O C18 H20 SING N N 47
A2O C19 H21 SING N N 48
A2O N1 H22 SING N N 49
#
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
A2O SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccccc3
A2O InChI InChI 1.03 InChI=1S/C19H22N2O3S/c1-2-12-21-18-10-9-17(13-16(18)8-11-19(21)22)20-25(23,24)14-15-6-4-3-5-7-15/h3-7,9-10,13,20H,2,8,11-12,14H2,1H3
A2O InChIKey InChI 1.03 WJJPXAGBDPXKEP-UHFFFAOYSA-N
A2O SMILES_CANONICAL CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)ccc12
A2O SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)ccc12
A2O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccccc3
A2O SMILES "OpenEye OEToolkits" 1.7.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccccc3
#
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
A2O "SYSTEMATIC NAME" ACDLabs 12.01 N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide
A2O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)-1-phenyl-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
A2O 'Create component' 2013-06-28 RCSB
A2O '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
A2O C1 C 13.392 0.408 1
A2O C2 C 13.392 1.908 2
A2O C3 C 12.093 -0.342 3
A2O C4 C 10.794 0.408 4
A2O C5 C 10.794 1.908 5
A2O C6 C 16.006 -2.659 6
A2O C7 C 12.093 2.658 7
A2O C8 C 14.716 -1.893 8
A2O C9 C 14.733 2.710 9
A2O C10 C 3.000 1.908 10
A2O C11 C 3.000 3.408 11
A2O C12 C 16.092 1.940 12
A2O C13 C 16.092 0.377 13
A2O C14 C 15.989 -4.158 14
A2O C15 C 6.897 1.158 15
A2O C16 C 5.598 1.908 16
A2O C17 C 5.598 3.408 17
A2O C18 C 4.299 1.158 18
A2O C19 C 4.299 4.158 19
A2O N1 N 9.495 2.658 20
A2O N2 N 14.733 -0.394 21
A2O O1 O 8.946 0.609 22
A2O O2 O 17.388 -0.378 23
A2O O3 O 7.446 3.208 24
A2O S1 S 8.196 1.908 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
A2O C14 C6 SINGLE NONE 1
A2O C6 C8 SINGLE NONE 2
A2O O2 C13 DOUBLE NONE 3
A2O C8 N2 SINGLE NONE 4
A2O C13 N2 SINGLE NONE 5
A2O C13 C12 SINGLE NONE 6
A2O N2 C1 SINGLE NONE 7
A2O C1 C3 DOUBLE NONE 8
A2O C1 C2 SINGLE NONE 9
A2O C12 C9 SINGLE NONE 10
A2O C3 C4 SINGLE NONE 11
A2O C9 C2 SINGLE NONE 12
A2O C2 C7 DOUBLE NONE 13
A2O C4 C5 DOUBLE NONE 14
A2O C7 C5 SINGLE NONE 15
A2O C5 N1 SINGLE NONE 16
A2O C19 C17 DOUBLE NONE 17
A2O C19 C11 SINGLE NONE 18
A2O N1 S1 SINGLE NONE 19
A2O C17 C16 SINGLE NONE 20
A2O C11 C10 DOUBLE NONE 21
A2O O3 S1 DOUBLE NONE 22
A2O C16 C15 SINGLE NONE 23
A2O C16 C18 DOUBLE NONE 24
A2O S1 C15 SINGLE NONE 25
A2O S1 O1 DOUBLE NONE 26
A2O C10 C18 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
A2O 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
A2O amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
A2O phenyl F2 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
A2O 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
A2O C1 S1 1
A2O C2 S1 1
A2O C3 S1 1
A2O C4 S1 1
A2O C5 S1 1
A2O C7 S1 1
A2O C9 S1 1
A2O C10 S1 1
A2O C11 S1 1
A2O C12 S1 1
A2O C13 S1 1
A2O C15 S1 1
A2O C16 S1 1
A2O C17 S1 1
A2O C18 S1 1
A2O C19 S1 1
A2O N1 S1 1
A2O N2 S1 1
A2O O1 S1 1
A2O O2 S1 1
A2O O3 S1 1
A2O S1 S1 1
A2O N2 F1 1
A2O C13 F1 1
A2O O2 F1 1
A2O C12 F1 1
A2O C1 F2 1
A2O C3 F2 1
A2O C4 F2 1
A2O C5 F2 1
A2O C7 F2 1
A2O C2 F2 1
A2O C10 F2 2
A2O C11 F2 2
A2O C19 F2 2
A2O C17 F2 2
A2O C16 F2 2
A2O C18 F2 2
A2O C5 F3 1
A2O N1 F3 1
A2O S1 F3 1
A2O O3 F3 1
A2O O1 F3 1
A2O C15 F3 1
A2O C16 F3 1
A2O C17 F3 1
A2O C19 F3 1
A2O C11 F3 1
A2O C10 F3 1
A2O C18 F3 1
#
_pdbe_chem_comp_rdkit_properties.comp_id A2O
_pdbe_chem_comp_rdkit_properties.exactmw 358.135
_pdbe_chem_comp_rdkit_properties.amw 358.463
_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 3
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 25
_pdbe_chem_comp_rdkit_properties.NumAtoms 47
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 6
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 1
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.316
_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 179.237
_pdbe_chem_comp_rdkit_properties.tpsa 66.480
_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.447
_pdbe_chem_comp_rdkit_properties.CrippenMR 97.916
_pdbe_chem_comp_rdkit_properties.chi0v 12.844
_pdbe_chem_comp_rdkit_properties.chi1v 7.759
_pdbe_chem_comp_rdkit_properties.chi2v 3.496
_pdbe_chem_comp_rdkit_properties.chi3v 3.496
_pdbe_chem_comp_rdkit_properties.chi4v 2.440
_pdbe_chem_comp_rdkit_properties.chi0n 34.027
_pdbe_chem_comp_rdkit_properties.chi1n 17.266
_pdbe_chem_comp_rdkit_properties.chi2n 2.611
_pdbe_chem_comp_rdkit_properties.chi3n 2.611
_pdbe_chem_comp_rdkit_properties.chi4n 1.703
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -2.340
_pdbe_chem_comp_rdkit_properties.kappa1 4.883
_pdbe_chem_comp_rdkit_properties.kappa2 7.270
_pdbe_chem_comp_rdkit_properties.kappa3 4.197
_pdbe_chem_comp_rdkit_properties.Phi 1.420
#
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
A2O UniChem ZINC ZINC000008840605
A2O UniChem eMolecules 12044688
A2O UniChem PubChem 16927347
A2O UniChem Mcule MCULE-2765062447
#
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
A2O C1 -1.616 -0.749 -0.108 ETKDGv3 1
A2O C2 -0.838 -1.287 1.044 ETKDGv3 2
A2O C3 -1.138 -0.935 -1.356 ETKDGv3 3
A2O C4 0.158 -1.606 -1.573 ETKDGv3 4
A2O C5 0.884 -2.039 -0.530 ETKDGv3 5
A2O C6 -2.542 2.165 -0.939 ETKDGv3 6
A2O C7 0.346 -1.886 0.839 ETKDGv3 7
A2O C8 -3.425 0.915 -0.815 ETKDGv3 8
A2O C9 -1.345 -1.055 2.440 ETKDGv3 9
A2O C10 1.454 1.702 0.691 ETKDGv3 10
A2O C11 2.219 1.484 1.766 ETKDGv3 11
A2O C12 -2.872 -1.119 2.475 ETKDGv3 12
A2O C13 -3.464 -0.186 1.459 ETKDGv3 13
A2O C14 -2.470 2.951 0.368 ETKDGv3 14
A2O C15 3.312 -0.261 -2.047 ETKDGv3 15
A2O C16 2.949 0.383 -0.735 ETKDGv3 16
A2O C17 3.807 0.170 0.459 ETKDGv3 17
A2O C18 1.836 1.132 -0.617 ETKDGv3 18
A2O C19 3.456 0.686 1.643 ETKDGv3 19
A2O N1 2.192 -2.600 -0.706 ETKDGv3 20
A2O N2 -2.861 -0.049 0.151 ETKDGv3 21
A2O O1 4.679 -2.516 -1.575 ETKDGv3 22
A2O O2 -4.515 0.446 1.754 ETKDGv3 23
A2O O3 2.912 -2.644 -3.257 ETKDGv3 24
A2O S1 3.295 -2.050 -1.931 ETKDGv3 25
A2O H1 -1.669 -0.588 -2.229 ETKDGv3 26
A2O H2 0.521 -1.714 -2.586 ETKDGv3 27
A2O H3 -2.965 2.824 -1.728 ETKDGv3 28
A2O H4 -1.515 1.881 -1.253 ETKDGv3 29
A2O H5 0.935 -2.235 1.679 ETKDGv3 30
A2O H6 -3.545 0.438 -1.809 ETKDGv3 31
A2O H7 -4.452 1.225 -0.527 ETKDGv3 32
A2O H8 -0.942 -1.819 3.140 ETKDGv3 33
A2O H9 -1.005 -0.054 2.784 ETKDGv3 34
A2O H10 0.549 2.287 0.778 ETKDGv3 35
A2O H11 1.937 1.895 2.727 ETKDGv3 36
A2O H12 -3.224 -0.848 3.494 ETKDGv3 37
A2O H13 -3.209 -2.154 2.253 ETKDGv3 38
A2O H14 -3.489 3.249 0.696 ETKDGv3 39
A2O H15 -1.992 2.341 1.164 ETKDGv3 40
A2O H16 -1.863 3.867 0.217 ETKDGv3 41
A2O H17 4.328 0.073 -2.348 ETKDGv3 42
A2O H18 2.610 0.047 -2.852 ETKDGv3 43
A2O H19 4.715 -0.414 0.377 ETKDGv3 44
A2O H20 1.189 1.304 -1.469 ETKDGv3 45
A2O H21 4.078 0.521 2.513 ETKDGv3 46
A2O H22 2.594 -3.175 0.067 ETKDGv3 47
#