data_A8S
#
_chem_comp.id A8S
_chem_comp.name "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C15 H20 O4"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms
"(+)-abscisic acid; (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid"
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2009-09-10
_chem_comp.pdbx_modified_date 2021-03-13
_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 264.317
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code A8S
_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 3JRQ
_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
A8S C1 C1 C 0 1 N N N N N N -10.132 -28.900 2.443 4.112 -0.535 -0.414 C1 A8S 1
A8S C2 C2 C 0 1 N N N N N N -10.250 -29.472 3.839 3.878 0.591 0.417 C2 A8S 2
A8S C3 C3 C 0 1 N N N N N N -8.925 -29.679 4.579 2.613 0.929 0.756 C3 A8S 3
A8S C4 C4 C 0 1 N N N N N N -8.266 -28.340 4.920 1.480 0.266 0.110 C4 A8S 4
A8S C5 C5 C 0 1 N N N N N N -6.970 -28.348 5.243 0.237 0.511 0.529 C5 A8S 5
A8S C6 C6 C 0 1 N N N N N N -9.138 -30.622 5.763 2.371 1.989 1.800 C6 A8S 6
A8S C7 C7 C 0 1 N N S N N N -6.068 -27.168 5.553 -0.930 -0.172 -0.137 C7 A8S 7
A8S O7 O7 O 0 1 N N N N N N -6.296 -26.148 4.602 -0.445 -1.008 -1.190 O7 A8S 8
A8S C8 C8 C 0 1 N N N N N N -6.368 -26.467 6.847 -1.645 -1.020 0.873 C8 A8S 9
A8S C9 C9 C 0 1 N N N N N N -5.651 -27.050 7.756 -2.966 -1.154 0.904 C9 A8S 10
A8S C10 C10 C 0 1 N N N N N N -4.574 -27.740 7.976 -3.811 -0.454 -0.069 C10 A8S 11
A8S O10 O10 O 0 1 N N N N N N -3.990 -27.919 9.150 -5.015 -0.401 0.070 O10 A8S 12
A8S C11 C11 C 0 1 N N N N N N -4.142 -28.329 6.850 -3.130 0.201 -1.253 C11 A8S 13
A8S O11 O11 O 0 1 N N N N N N -10.972 -29.247 1.584 5.359 -0.796 -0.859 O11 A8S 14
A8S C12 C12 C 0 1 N N N N N N -4.574 -27.648 5.555 -1.860 0.887 -0.727 C12 A8S 15
A8S O12 O12 O 0 1 N N N N N N -9.224 -28.072 2.195 3.191 -1.267 -0.720 O12 A8S 16
A8S C13 C13 C 0 1 N N N N N N -7.343 -25.304 6.897 -0.826 -1.754 1.902 C13 A8S 17
A8S C14 C14 C 0 1 N N N N N N -3.542 -26.532 5.390 -1.153 1.606 -1.877 C14 A8S 18
A8S C15 C15 C 0 1 N N N N N N -4.378 -28.619 4.419 -2.237 1.898 0.358 C15 A8S 19
A8S H2 H2 H 0 1 N N N N N N -11.203 -29.717 4.283 4.709 1.178 0.778 H2 A8S 20
A8S H4 H4 H 0 1 N N N N N N -8.830 -27.419 4.900 1.650 -0.420 -0.706 H4 A8S 21
A8S H5 H5 H 0 1 N N N N N N -6.503 -29.321 5.290 0.067 1.197 1.344 H5 A8S 22
A8S H6 H6 H 0 1 N N N N N N -8.185 -30.768 6.292 2.309 2.965 1.319 H6 A8S 23
A8S H6A H6A H 0 1 N N N N N N -9.876 -30.185 6.452 1.436 1.780 2.320 H6A A8S 24
A8S H6B H6B H 0 1 N N N N N N -9.507 -31.592 5.397 3.193 1.988 2.516 H6B A8S 25
A8S HO7 HO7 H 0 1 N N N N N N -5.733 -25.406 4.791 0.163 -1.699 -0.895 HO7 A8S 26
A8S H9 H9 H 0 1 N N N N N N -6.145 -26.904 8.705 -3.422 -1.785 1.653 H9 A8S 27
A8S H11 H11 H 0 1 N N N N N N -3.042 -28.329 6.875 -2.864 -0.554 -1.992 H11 A8S 28
A8S H11A H11A H 0 0 N N N N N N -4.541 -29.354 6.836 -3.794 0.940 -1.701 H11A A8S 29
A8S HO11 HO11 H 0 0 N N N N N N -10.798 -28.792 0.768 5.420 -1.583 -1.418 HO11 A8S 30
A8S H13 H13 H 0 1 N N N N N N -7.421 -24.935 7.930 -0.695 -1.123 2.780 H13 A8S 31
A8S H13A H13A H 0 0 N N N N N N -6.982 -24.495 6.245 -1.339 -2.673 2.187 H13A A8S 32
A8S H14 H14 H 0 1 N N N N N N -2.530 -26.963 5.403 -0.890 0.884 -2.650 H14 A8S 33
A8S H14A H14A H 0 0 N N N N N N -3.709 -26.017 4.432 -1.818 2.362 -2.297 H14A A8S 34
A8S H14B H14B H 0 0 N N N N N N -3.645 -25.812 6.216 -0.248 2.086 -1.504 H14B A8S 35
A8S H15 H15 H 0 1 N N N N N N -3.334 -28.965 4.408 -1.334 2.379 0.736 H15 A8S 36
A8S H15A H15A H 0 0 N N N N N N -5.048 -29.481 4.554 -2.901 2.653 -0.064 H15A A8S 37
A8S H15B H15B H 0 0 N N N N N N -4.609 -28.120 3.466 -2.744 1.384 1.174 H15B A8S 38
A8S H13B H13B H 0 0 N N N N N N -8.332 -25.640 6.552 0.150 -1.999 1.482 H13B A8S 39
#
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
A8S O11 C1 SING N N 1
A8S O12 C1 DOUB N Z 2
A8S C1 C2 SING N N 3
A8S C2 C3 DOUB N N 4
A8S C2 H2 SING N N 5
A8S C3 C4 SING N E 6
A8S C3 C6 SING N N 7
A8S C4 C5 DOUB N N 8
A8S C4 H4 SING N N 9
A8S C5 C7 SING N N 10
A8S C5 H5 SING N N 11
A8S C6 H6 SING N N 12
A8S C6 H6A SING N N 13
A8S C6 H6B SING N N 14
A8S O7 C7 SING N N 15
A8S C7 C12 SING N N 16
A8S C7 C8 SING N N 17
A8S O7 HO7 SING N N 18
A8S C8 C13 SING N N 19
A8S C8 C9 DOUB N N 20
A8S C9 C10 SING N N 21
A8S C9 H9 SING N N 22
A8S C11 C10 SING N N 23
A8S C10 O10 DOUB N N 24
A8S C12 C11 SING N N 25
A8S C11 H11 SING N N 26
A8S C11 H11A SING N N 27
A8S C15 C12 SING N N 28
A8S C14 C12 SING N N 29
A8S O11 HO11 SING N N 30
A8S C13 H13 SING N N 31
A8S C13 H13A SING N N 32
A8S C14 H14 SING N N 33
A8S C14 H14A SING N N 34
A8S C14 H14B SING N N 35
A8S C15 H15 SING N N 36
A8S C15 H15A SING N N 37
A8S C15 H15B SING N N 38
A8S C13 H13B SING N N 39
#
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
A8S SMILES ACDLabs 11.02 O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C
A8S SMILES_CANONICAL CACTVS 3.352 CC(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O
A8S SMILES CACTVS 3.352 CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)C)=CC(O)=O
A8S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C
A8S SMILES "OpenEye OEToolkits" 1.7.0 CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
A8S InChI InChI 1.03 InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
A8S InChIKey InChI 1.03 JLIDBLDQVAYHNE-YKALOCIXSA-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
A8S "SYSTEMATIC NAME" ACDLabs 11.02 "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid"
A8S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
A8S 'Create component' 2009-09-10 PDBJ
A8S 'Modify descriptor' 2011-06-04 RCSB
A8S 'Modify synonyms' 2021-03-13 RCSB
#
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1 A8S "(+)-abscisic acid" PDB ?
2 A8S "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid" PDB ?
#
_pdbe_chem_comp_drugbank_details.comp_id A8S
_pdbe_chem_comp_drugbank_details.drugbank_id DB16829
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Abscisic Acid'
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number 21293-29-8
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
A8S '(+)-abscisic acid' wwPDB ?
A8S '(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid' wwPDB ?
A8S 'Abscisin II' DrugBank ?
#
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
A8S C1 C 4.680 4.199 1
A8S C2 C 6.180 4.199 2
A8S C3 C 6.930 2.900 3
A8S C4 C 6.180 1.601 4
A8S C5 C 6.930 0.301 5
A8S C6 C 8.430 2.900 6
A8S C7 C 6.180 -0.998 7
A8S O7 O 5.430 0.301 8
A8S C8 C 7.479 -1.748 9
A8S C9 C 7.479 -3.248 10
A8S C10 C 6.180 -3.998 11
A8S O10 O 6.180 -5.498 12
A8S C11 C 4.881 -3.248 13
A8S O11 O 3.930 5.498 14
A8S C12 C 4.881 -1.748 15
A8S O12 O 3.930 2.900 16
A8S C13 C 8.778 -0.998 17
A8S C14 C 3.732 -0.783 18
A8S C15 C 3.381 -1.748 19
#
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
A8S O11 C1 SINGLE NONE 1
A8S O12 C1 DOUBLE NONE 2
A8S C1 C2 SINGLE ENDDOWNRIGHT 3
A8S C2 C3 DOUBLE NONE 4
A8S C3 C4 SINGLE ENDUPRIGHT 5
A8S C3 C6 SINGLE ENDDOWNRIGHT 6
A8S C4 C5 DOUBLE NONE 7
A8S C5 C7 SINGLE ENDUPRIGHT 8
A8S C7 O7 SINGLE BEGINDASH 9
A8S C7 C12 SINGLE NONE 10
A8S C7 C8 SINGLE NONE 11
A8S C8 C13 SINGLE NONE 12
A8S C8 C9 DOUBLE NONE 13
A8S C9 C10 SINGLE NONE 14
A8S C11 C10 SINGLE NONE 15
A8S C10 O10 DOUBLE NONE 16
A8S C12 C11 SINGLE NONE 17
A8S C15 C12 SINGLE NONE 18
A8S C14 C12 SINGLE NONE 19
#
_pdbe_chem_comp_substructure.comp_id A8S
_pdbe_chem_comp_substructure.substructure_name MurckoScaffold
_pdbe_chem_comp_substructure.id S1
_pdbe_chem_comp_substructure.substructure_type scaffold
_pdbe_chem_comp_substructure.substructure_smiles O=C1C=CCCC1
_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
_pdbe_chem_comp_substructure.substructure_inchikeys FWFSEYBSWVRWGL-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
A8S C7 S1 1
A8S C8 S1 1
A8S C9 S1 1
A8S C10 S1 1
A8S O10 S1 1
A8S C11 S1 1
A8S C12 S1 1
#
_pdbe_chem_comp_rdkit_properties.comp_id A8S
_pdbe_chem_comp_rdkit_properties.exactmw 264.136
_pdbe_chem_comp_rdkit_properties.amw 264.321
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 2
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 8
_pdbe_chem_comp_rdkit_properties.NumHBD 2
_pdbe_chem_comp_rdkit_properties.NumHBA 4
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 19
_pdbe_chem_comp_rdkit_properties.NumAtoms 39
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.467
_pdbe_chem_comp_rdkit_properties.NumRings 1
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_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 1
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 140.958
_pdbe_chem_comp_rdkit_properties.tpsa 74.600
_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.250
_pdbe_chem_comp_rdkit_properties.CrippenMR 72.645
_pdbe_chem_comp_rdkit_properties.chi0v 9.133
_pdbe_chem_comp_rdkit_properties.chi1v 4.566
_pdbe_chem_comp_rdkit_properties.chi2v 2.010
_pdbe_chem_comp_rdkit_properties.chi3v 2.010
_pdbe_chem_comp_rdkit_properties.chi4v 1.119
_pdbe_chem_comp_rdkit_properties.chi0n 29.133
_pdbe_chem_comp_rdkit_properties.chi1n 14.383
_pdbe_chem_comp_rdkit_properties.chi2n 2.010
_pdbe_chem_comp_rdkit_properties.chi3n 2.010
_pdbe_chem_comp_rdkit_properties.chi4n 1.119
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.680
_pdbe_chem_comp_rdkit_properties.kappa1 3.312
_pdbe_chem_comp_rdkit_properties.kappa2 5.132
_pdbe_chem_comp_rdkit_properties.kappa3 3.204
_pdbe_chem_comp_rdkit_properties.Phi 0.895
#
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
A8S UniChem ChEMBL CHEMBL288040
A8S UniChem DrugBank DB16829
A8S UniChem 'KEGG LIGAND' C06082
A8S UniChem ChEBI 2365
A8S UniChem ZINC ZINC000004492870
A8S UniChem eMolecules 474248
A8S UniChem eMolecules 901318
A8S UniChem atlas ABA
A8S UniChem fdasrs 72S9A8J5GW
A8S UniChem 'PubChem TPHARMA' 15095208
A8S UniChem NMRShiftDB 60026285
A8S UniChem ACTor 21293-29-8
A8S UniChem Nikkaji J9.144H
A8S UniChem 'EPA CompTox Dashboard' DTXSID0036766
A8S UniChem MetaboLights MTBLC2365
A8S UniChem BRENDA 101247
A8S UniChem BRENDA 125227
A8S UniChem BRENDA 13088
A8S UniChem BRENDA 139439
A8S UniChem BRENDA 166206
A8S UniChem BRENDA 169550
A8S UniChem BRENDA 1748
A8S UniChem BRENDA 225032
A8S UniChem BRENDA 35100
A8S UniChem BRENDA 37981
A8S UniChem ChemicalBook CB12507900
A8S UniChem rxnorm DORMIN
A8S UniChem MedChemExpress HY-100560
A8S UniChem 'Probes And Drugs' PD021484
A8S UniChem CCDC DLABAC
A8S UniChem SureChEMBL SCHEMBL33612
A8S UniChem PubChem 5280896
#
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
A8S C1 4.472 0.072 0.633 ETKDGv3 1
A8S C2 3.979 -0.425 -0.669 ETKDGv3 2
A8S C3 2.695 -0.430 -1.083 ETKDGv3 3
A8S C4 1.606 0.197 -0.294 ETKDGv3 4
A8S C5 0.360 -0.299 -0.270 ETKDGv3 5
A8S C6 2.365 -1.086 -2.400 ETKDGv3 6
A8S C7 -0.781 0.372 0.504 ETKDGv3 7
A8S O7 -0.274 0.992 1.669 ETKDGv3 8
A8S C8 -1.412 1.494 -0.335 ETKDGv3 9
A8S C9 -2.655 1.931 -0.054 ETKDGv3 10
A8S C10 -3.505 1.267 0.947 ETKDGv3 11
A8S O10 -4.647 1.733 1.198 ETKDGv3 12
A8S C11 -3.012 0.065 1.699 ETKDGv3 13
A8S O11 5.837 0.285 0.797 ETKDGv3 14
A8S C12 -1.897 -0.681 0.916 ETKDGv3 15
A8S O12 3.696 0.256 1.608 ETKDGv3 16
A8S C13 -0.603 2.242 -1.369 ETKDGv3 17
A8S C14 -2.536 -1.379 -0.320 ETKDGv3 18
A8S C15 -1.327 -1.790 1.835 ETKDGv3 19
A8S H2 4.736 -0.839 -1.326 ETKDGv3 20
A8S H4 1.826 1.099 0.263 ETKDGv3 21
A8S H5 0.155 -1.192 -0.840 ETKDGv3 22
A8S H6 1.483 -0.600 -2.867 ETKDGv3 23
A8S H6A 2.143 -2.161 -2.233 ETKDGv3 24
A8S H6B 3.209 -0.999 -3.117 ETKDGv3 25
A8S HO7 0.316 0.351 2.144 ETKDGv3 26
A8S H9 -3.074 2.773 -0.592 ETKDGv3 27
A8S H11 -2.626 0.415 2.681 ETKDGv3 28
A8S H11A -3.865 -0.618 1.907 ETKDGv3 29
A8S HO11 6.210 0.606 1.682 ETKDGv3 30
A8S H13 0.261 2.736 -0.879 ETKDGv3 31
A8S H13A -0.237 1.542 -2.148 ETKDGv3 32
A8S H14 -3.436 -1.958 -0.019 ETKDGv3 33
A8S H14A -2.852 -0.649 -1.094 ETKDGv3 34
A8S H14B -1.842 -2.104 -0.792 ETKDGv3 35
A8S H15 -0.482 -2.321 1.348 ETKDGv3 36
A8S H15A -2.113 -2.542 2.067 ETKDGv3 37
A8S H15B -0.974 -1.379 2.804 ETKDGv3 38
A8S H13B -1.199 3.026 -1.885 ETKDGv3 39
#