data_P33
#
_chem_comp.id P33
_chem_comp.name 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C14 H30 O8"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms "HEPTAETHYLENE GLYCOL; PEG330"
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2003-04-09
_chem_comp.pdbx_modified_date 2020-05-27
_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 326.383
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code P33
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 1OXN
_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
P33 O22 O22 O 0 1 N N N N N N -17.867 71.722 -0.818 0.019 -0.709 8.993 O22 P33 1
P33 C21 C21 C 0 1 N N N N N N -18.031 70.323 -0.571 -1.203 -0.618 8.259 C21 P33 2
P33 C20 C20 C 0 1 N N N N N N -18.532 70.074 0.838 -1.156 0.604 7.340 C20 P33 3
P33 O19 O19 O 0 1 N N N N N N -18.003 68.884 1.427 -0.063 0.473 6.429 O19 P33 4
P33 C18 C18 C 0 1 N N N N N N -18.239 68.794 2.846 -0.072 1.638 5.602 C18 P33 5
P33 C17 C17 C 0 1 N N N N N N -17.279 67.811 3.527 1.079 1.561 4.598 C17 P33 6
P33 O16 O16 O 0 1 N N N N N N -17.200 67.898 4.959 0.924 0.398 3.783 O16 P33 7
P33 C15 C15 C 0 1 N N N N N N -16.136 68.740 5.433 2.024 0.382 2.872 C15 P33 8
P33 C14 C14 C 0 1 N N N N N N -16.570 70.203 5.382 1.918 -0.845 1.965 C14 P33 9
P33 O13 O13 O 0 1 N N N N N N -15.926 71.023 6.352 0.692 -0.790 1.232 O13 P33 10
P33 C12 C12 C 0 1 N N N N N N -16.769 71.271 7.478 0.652 -1.957 0.408 C12 P33 11
P33 C11 C11 C 0 1 N N N N N N -17.377 72.663 7.497 -0.641 -1.961 -0.408 C11 P33 12
P33 O10 O10 O 0 1 N N N N N N -18.193 72.754 8.673 -0.688 -0.794 -1.232 O10 P33 13
P33 C9 C9 C 0 1 N N N N N N -19.531 73.162 8.346 -1.913 -0.855 -1.965 C9 P33 14
P33 C8 C8 C 0 1 N N N N N N -20.566 72.660 9.359 -2.026 0.371 -2.872 C8 P33 15
P33 O7 O7 O 0 1 N N N N N N -21.693 73.550 9.365 -0.926 0.393 -3.783 O7 P33 16
P33 C6 C6 C 0 1 N N N N N N -22.758 73.067 10.177 -1.087 1.555 -4.598 C6 P33 17
P33 C5 C5 C 0 1 N N N N N N -23.374 74.197 10.985 0.064 1.639 -5.602 C5 P33 18
P33 O4 O4 O 0 1 N N N N N N -22.983 73.986 12.338 0.060 0.473 -6.429 O4 P33 19
P33 C3 C3 C 0 1 N N N N N N -23.403 74.985 13.260 1.153 0.610 -7.340 C3 P33 20
P33 C2 C2 C 0 1 N N N N N N -22.367 76.096 13.386 1.206 -0.611 -8.259 C2 P33 21
P33 O1 O1 O 0 1 N N N N N N -21.657 75.995 14.607 -0.016 -0.709 -8.993 O1 P33 22
P33 H22 H22 H 0 1 N N N N N N -17.553 71.878 -1.700 -0.051 -1.491 9.558 H22 P33 23
P33 H211 1H21 H 0 0 N N N N N N -18.691 69.845 -1.332 -2.037 -0.518 8.954 H211 P33 24
P33 H212 2H21 H 0 0 N N N N N N -17.093 69.756 -0.780 -1.335 -1.518 7.660 H212 P33 25
P33 H201 1H20 H 0 0 N N N N N N -18.336 70.957 1.489 -1.023 1.504 7.939 H201 P33 26
P33 H202 2H20 H 0 0 N N N N N N -19.646 70.067 0.865 -2.089 0.673 6.780 H202 P33 27
P33 H181 1H18 H 0 0 N N N N N N -18.197 69.798 3.327 0.045 2.526 6.224 H181 P33 28
P33 H182 2H18 H 0 0 N N N N N N -19.302 68.537 3.063 -1.019 1.695 5.065 H182 P33 29
P33 H171 1H17 H 0 0 N N N N N N -17.528 66.767 3.224 2.026 1.504 5.136 H171 P33 30
P33 H172 2H17 H 0 0 N N N N N N -16.260 67.909 3.085 1.072 2.450 3.968 H172 P33 31
P33 H151 1H15 H 0 0 N N N N N N -15.787 68.441 6.449 2.959 0.340 3.431 H151 P33 32
P33 H152 2H15 H 0 0 N N N N N N -15.185 68.565 4.877 2.005 1.286 2.263 H152 P33 33
P33 H141 1H14 H 0 0 N N N N N N -16.429 70.620 4.357 1.937 -1.749 2.573 H141 P33 34
P33 H142 2H14 H 0 0 N N N N N N -17.678 70.288 5.467 2.757 -0.857 1.270 H142 P33 35
P33 H121 1H12 H 0 0 N N N N N N -17.565 70.494 7.550 0.687 -2.847 1.036 H121 P33 36
P33 H122 2H12 H 0 0 N N N N N N -16.222 71.068 8.428 1.507 -1.955 -0.267 H122 P33 37
P33 H111 1H11 H 0 0 N N N N N N -16.614 73.473 7.431 -1.497 -1.963 0.267 H111 P33 38
P33 H112 2H11 H 0 0 N N N N N N -17.930 72.910 6.561 -0.672 -2.851 -1.036 H112 P33 39
P33 H91 1H9 H 0 1 N N N N N N -19.593 74.268 8.224 -2.752 -0.871 -1.270 H91 P33 40
P33 H92 2H9 H 0 1 N N N N N N -19.802 72.851 7.309 -1.928 -1.759 -2.573 H92 P33 41
P33 H81 1H8 H 0 1 N N N N N N -20.863 71.602 9.170 -2.011 1.276 -2.263 H81 P33 42
P33 H82 2H8 H 0 1 N N N N N N -20.130 72.522 10.376 -2.960 0.325 -3.431 H82 P33 43
P33 H61 1H6 H 0 1 N N N N N N -23.523 72.525 9.574 -1.085 2.444 -3.968 H61 P33 44
P33 H62 2H6 H 0 1 N N N N N N -22.430 72.224 10.829 -2.034 1.494 -5.136 H62 P33 45
P33 H51 1H5 H 0 1 N N N N N N -23.108 75.209 10.601 1.010 1.700 -5.065 H51 P33 46
P33 H52 2H5 H 0 1 N N N N N N -24.477 74.283 10.852 -0.059 2.525 -6.224 H52 P33 47
P33 H31 1H3 H 0 1 N N N N N N -24.406 75.390 12.993 2.085 0.684 -6.780 H31 P33 48
P33 H32 2H3 H 0 1 N N N N N N -23.653 74.545 14.253 1.015 1.510 -7.939 H32 P33 49
P33 H21 1H2 H 0 1 N N N N N N -21.677 76.115 12.510 1.343 -1.511 -7.660 H21 P33 50
P33 H22A 2H2 H 0 0 N N N N N N -22.828 77.103 13.261 2.039 -0.507 -8.954 H22A P33 51
P33 HO1 HO1 H 0 1 N N N N N N -21.011 76.687 14.685 0.059 -1.490 -9.558 HO1 P33 52
#
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
P33 O22 C21 SING N N 1
P33 O22 H22 SING N N 2
P33 C21 C20 SING N N 3
P33 C21 H211 SING N N 4
P33 C21 H212 SING N N 5
P33 C20 O19 SING N N 6
P33 C20 H201 SING N N 7
P33 C20 H202 SING N N 8
P33 O19 C18 SING N N 9
P33 C18 C17 SING N N 10
P33 C18 H181 SING N N 11
P33 C18 H182 SING N N 12
P33 C17 O16 SING N N 13
P33 C17 H171 SING N N 14
P33 C17 H172 SING N N 15
P33 O16 C15 SING N N 16
P33 C15 C14 SING N N 17
P33 C15 H151 SING N N 18
P33 C15 H152 SING N N 19
P33 C14 O13 SING N N 20
P33 C14 H141 SING N N 21
P33 C14 H142 SING N N 22
P33 O13 C12 SING N N 23
P33 C12 C11 SING N N 24
P33 C12 H121 SING N N 25
P33 C12 H122 SING N N 26
P33 C11 O10 SING N N 27
P33 C11 H111 SING N N 28
P33 C11 H112 SING N N 29
P33 O10 C9 SING N N 30
P33 C9 C8 SING N N 31
P33 C9 H91 SING N N 32
P33 C9 H92 SING N N 33
P33 C8 O7 SING N N 34
P33 C8 H81 SING N N 35
P33 C8 H82 SING N N 36
P33 O7 C6 SING N N 37
P33 C6 C5 SING N N 38
P33 C6 H61 SING N N 39
P33 C6 H62 SING N N 40
P33 C5 O4 SING N N 41
P33 C5 H51 SING N N 42
P33 C5 H52 SING N N 43
P33 O4 C3 SING N N 44
P33 C3 C2 SING N N 45
P33 C3 H31 SING N N 46
P33 C3 H32 SING N N 47
P33 C2 O1 SING N N 48
P33 C2 H21 SING N N 49
P33 C2 H22A SING N N 50
P33 O1 HO1 SING N N 51
#
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
P33 SMILES ACDLabs 10.04 O(CCOCCO)CCOCCOCCOCCOCCO
P33 SMILES_CANONICAL CACTVS 3.341 OCCOCCOCCOCCOCCOCCOCCO
P33 SMILES CACTVS 3.341 OCCOCCOCCOCCOCCOCCOCCO
P33 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCO)O
P33 SMILES "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCO)O
P33 InChI InChI 1.03 InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2
P33 InChIKey InChI 1.03 XPJRQAIZZQMSCM-UHFFFAOYSA-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
P33 "SYSTEMATIC NAME" ACDLabs 10.04 3,6,9,12,15,18-hexaoxaicosane-1,20-diol
P33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
P33 'Create component' 2003-04-09 RCSB
P33 'Modify descriptor' 2011-06-04 RCSB
P33 'Modify synonyms' 2020-05-27 PDBE
#
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 P33 "HEPTAETHYLENE GLYCOL" ? ?
2 P33 PEG330 ? ?
#
_pdbe_chem_comp_drugbank_details.comp_id P33
_pdbe_chem_comp_drugbank_details.drugbank_id DB03394
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Heptaethylene glycol'
_pdbe_chem_comp_drugbank_details.description ?
_pdbe_chem_comp_drugbank_details.cas_number 5617-32-3
_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
P33 'HEPTAETHYLENE GLYCOL' wwPDB ?
P33 PEG330 wwPDB ?
P33 3,6,9,12,15,18-hexaoxaeicosane-1,20-diol DrugBank ?
P33 'Heptaethylene glycol, Peg330' DrugBank ?
#
_pdbe_chem_comp_drugbank_classification.comp_id P33
_pdbe_chem_comp_drugbank_classification.drugbank_id DB03394
_pdbe_chem_comp_drugbank_classification.parent 'Polyethylene glycols'
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Organooxygen compounds'
_pdbe_chem_comp_drugbank_classification.superclass 'Organic oxygen compounds'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).'
#
_pdbe_chem_comp_drugbank_targets.comp_id P33
_pdbe_chem_comp_drugbank_targets.drugbank_id DB03394
_pdbe_chem_comp_drugbank_targets.name 'Carbonyl reductase [NADPH] 1'
_pdbe_chem_comp_drugbank_targets.organism Humans
_pdbe_chem_comp_drugbank_targets.uniprot_id P16152
_pdbe_chem_comp_drugbank_targets.pharmacologically_active unknown
_pdbe_chem_comp_drugbank_targets.ordinal 1
#
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
P33 O22 O 3.805 0.375 1
P33 C21 C 5.104 -0.375 2
P33 C20 C 6.404 0.375 3
P33 O19 O 7.702 -0.375 4
P33 C18 C 9.002 0.375 5
P33 C17 C 10.301 -0.375 6
P33 O16 O 11.600 0.375 7
P33 C15 C 12.899 -0.375 8
P33 C14 C 14.198 0.375 9
P33 O13 O 15.497 -0.375 10
P33 C12 C 16.796 0.375 11
P33 C11 C 18.095 -0.375 12
P33 O10 O 19.394 0.375 13
P33 C9 C 20.693 -0.375 14
P33 C8 C 21.992 0.375 15
P33 O7 O 23.291 -0.375 16
P33 C6 C 24.590 0.375 17
P33 C5 C 25.889 -0.375 18
P33 O4 O 27.188 0.375 19
P33 C3 C 28.487 -0.375 20
P33 C2 C 29.786 0.375 21
P33 O1 O 31.085 -0.375 22
#
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
P33 O22 C21 SINGLE NONE 1
P33 C21 C20 SINGLE NONE 2
P33 C20 O19 SINGLE NONE 3
P33 O19 C18 SINGLE NONE 4
P33 C18 C17 SINGLE NONE 5
P33 C17 O16 SINGLE NONE 6
P33 O16 C15 SINGLE NONE 7
P33 C15 C14 SINGLE NONE 8
P33 C14 O13 SINGLE NONE 9
P33 O13 C12 SINGLE NONE 10
P33 C12 C11 SINGLE NONE 11
P33 C11 O10 SINGLE NONE 12
P33 O10 C9 SINGLE NONE 13
P33 C9 C8 SINGLE NONE 14
P33 C8 O7 SINGLE NONE 15
P33 O7 C6 SINGLE NONE 16
P33 C6 C5 SINGLE NONE 17
P33 C5 O4 SINGLE NONE 18
P33 O4 C3 SINGLE NONE 19
P33 C3 C2 SINGLE NONE 20
P33 C2 O1 SINGLE NONE 21
#
#
#
_pdbe_chem_comp_rdkit_properties.comp_id P33
_pdbe_chem_comp_rdkit_properties.exactmw 326.194
_pdbe_chem_comp_rdkit_properties.amw 326.386
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 8
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 2
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 21
_pdbe_chem_comp_rdkit_properties.NumHBD 2
_pdbe_chem_comp_rdkit_properties.NumHBA 8
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 22
_pdbe_chem_comp_rdkit_properties.NumAtoms 52
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 1
_pdbe_chem_comp_rdkit_properties.NumRings 0
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0
_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 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 174.076
_pdbe_chem_comp_rdkit_properties.tpsa 95.840
_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.929
_pdbe_chem_comp_rdkit_properties.CrippenMR 79.086
_pdbe_chem_comp_rdkit_properties.chi0v 10.266
_pdbe_chem_comp_rdkit_properties.chi1v 4.608
_pdbe_chem_comp_rdkit_properties.chi2v 0.904
_pdbe_chem_comp_rdkit_properties.chi3v 0.904
_pdbe_chem_comp_rdkit_properties.chi4v 0.403
_pdbe_chem_comp_rdkit_properties.chi0n 40.266
_pdbe_chem_comp_rdkit_properties.chi1n 19.424
_pdbe_chem_comp_rdkit_properties.chi2n 0.904
_pdbe_chem_comp_rdkit_properties.chi3n 0.904
_pdbe_chem_comp_rdkit_properties.chi4n 0.403
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.320
_pdbe_chem_comp_rdkit_properties.kappa1 3.610
_pdbe_chem_comp_rdkit_properties.kappa2 20.680
_pdbe_chem_comp_rdkit_properties.kappa3 19.680
_pdbe_chem_comp_rdkit_properties.Phi 3.393
#
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
P33 UniChem DrugBank DB03394
P33 UniChem ChEBI 44748
P33 UniChem ZINC ZINC000005178829
P33 UniChem HMDB HMDB0061835
P33 UniChem Nikkaji J96.999K
P33 UniChem ChemicalBook CB8289708
P33 UniChem MedChemExpress HY-141231
P33 UniChem 'Probes And Drugs' PD122370
P33 UniChem CCDC HEGLSR
P33 UniChem 'EPA CompTox Dashboard' DTXSID10204698
P33 UniChem eMolecules 6211497
P33 UniChem SureChEMBL SCHEMBL147226
P33 UniChem 'PubChem TPHARMA' 15074622
P33 UniChem PubChem 79718
P33 UniChem Mcule MCULE-1389453612
P33 UniChem ACTor 5617-32-3
#
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
P33 O22 -9.243 -2.580 2.403 ETKDGv3 1
P33 C21 -8.909 -1.945 1.200 ETKDGv3 2
P33 C20 -7.463 -1.468 1.252 ETKDGv3 3
P33 O19 -6.607 -2.581 1.409 ETKDGv3 4
P33 C18 -5.252 -2.182 1.326 ETKDGv3 5
P33 C17 -4.711 -2.438 -0.078 ETKDGv3 6
P33 O16 -3.337 -2.112 -0.111 ETKDGv3 7
P33 C15 -2.834 -2.208 -1.431 ETKDGv3 8
P33 C14 -2.833 -0.835 -2.108 ETKDGv3 9
P33 O13 -2.183 0.122 -1.293 ETKDGv3 10
P33 C12 -0.833 0.272 -1.682 ETKDGv3 11
P33 C11 -0.128 1.195 -0.693 ETKDGv3 12
P33 O10 1.206 1.428 -1.107 ETKDGv3 13
P33 C9 2.096 0.576 -0.416 ETKDGv3 14
P33 C8 3.499 0.746 -0.994 ETKDGv3 15
P33 O7 4.401 -0.148 -0.368 ETKDGv3 16
P33 C6 5.060 0.462 0.727 ETKDGv3 17
P33 C5 6.395 1.052 0.281 ETKDGv3 18
P33 O4 7.063 1.585 1.406 ETKDGv3 19
P33 C3 8.241 2.264 1.010 ETKDGv3 20
P33 C2 7.971 3.765 0.891 ETKDGv3 21
P33 O1 9.160 4.453 0.615 ETKDGv3 22
P33 H22 -10.188 -2.869 2.308 ETKDGv3 23
P33 H211 -9.576 -1.068 1.042 ETKDGv3 24
P33 H212 -9.035 -2.651 0.349 ETKDGv3 25
P33 H201 -7.351 -0.768 2.111 ETKDGv3 26
P33 H202 -7.244 -0.925 0.304 ETKDGv3 27
P33 H181 -4.671 -2.801 2.043 ETKDGv3 28
P33 H182 -5.077 -1.118 1.615 ETKDGv3 29
P33 H171 -5.287 -1.817 -0.801 ETKDGv3 30
P33 H172 -4.855 -3.516 -0.321 ETKDGv3 31
P33 H151 -1.789 -2.577 -1.372 ETKDGv3 32
P33 H152 -3.383 -2.943 -2.067 ETKDGv3 33
P33 H141 -3.884 -0.507 -2.249 ETKDGv3 34
P33 H142 -2.399 -0.919 -3.133 ETKDGv3 35
P33 H121 -0.775 0.730 -2.696 ETKDGv3 36
P33 H122 -0.309 -0.710 -1.690 ETKDGv3 37
P33 H111 -0.213 0.784 0.342 ETKDGv3 38
P33 H112 -0.658 2.171 -0.687 ETKDGv3 39
P33 H91 2.117 0.841 0.664 ETKDGv3 40
P33 H92 1.798 -0.491 -0.529 ETKDGv3 41
P33 H81 3.464 0.493 -2.075 ETKDGv3 42
P33 H82 3.818 1.814 -0.931 ETKDGv3 43
P33 H61 4.444 1.239 1.238 ETKDGv3 44
P33 H62 5.261 -0.325 1.484 ETKDGv3 45
P33 H51 6.201 1.842 -0.479 ETKDGv3 46
P33 H52 7.005 0.241 -0.177 ETKDGv3 47
P33 H31 8.684 1.875 0.062 ETKDGv3 48
P33 H32 9.005 2.109 1.800 ETKDGv3 49
P33 H21 7.217 3.963 0.096 ETKDGv3 50
P33 H22A 7.560 4.139 1.853 ETKDGv3 51
P33 HO1 9.360 4.300 -0.345 ETKDGv3 52
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