data_PW9
#
_chem_comp.id PW9
_chem_comp.name "Trilacunary Keggin"
_chem_comp.type non-polymer
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "O34 P W9"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge -11
_chem_comp.pdbx_initial_date 2021-06-14
_chem_comp.pdbx_modified_date 2022-04-22
_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 2229.513
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code PW9
_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 7OV7
_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
PW9 O1 O1 O 0 1 N N N N N N -1.502 22.060 21.801 -1.502 22.060 21.801 O1 PW9 1
PW9 O10 O2 O -1 1 N N N N N N -3.903 23.783 21.304 -3.903 23.783 21.304 O10 PW9 2
PW9 O11 O3 O -1 1 N N N N N N 1.139 22.206 22.248 1.139 22.206 22.248 O11 PW9 3
PW9 O12 O4 O -1 1 N N N N N N -0.339 23.518 17.531 -0.339 23.518 17.531 O12 PW9 4
PW9 O13 O5 O -1 1 N N N N N N -0.514 17.674 24.325 -0.514 17.674 24.325 O13 PW9 5
PW9 O14 O6 O -1 1 N N N N N N -5.493 19.362 23.511 -5.493 19.362 23.511 O14 PW9 6
PW9 O15 O7 O 0 1 N N N N N N -0.328 19.951 23.006 -0.328 19.951 23.006 O15 PW9 7
PW9 O16 O8 O -1 1 N N N N N N -5.561 19.467 20.690 -5.561 19.467 20.690 O16 PW9 8
PW9 O17 O9 O 0 1 N N N N N N 1.332 19.786 20.703 1.332 19.786 20.703 O17 PW9 9
PW9 O18 O10 O -1 1 N N N N N N -2.379 21.533 16.987 -2.379 21.533 16.987 O18 PW9 10
PW9 O1E O11 O -1 1 N N N N N N -2.577 16.169 17.284 -2.577 16.169 17.284 O1E PW9 11
PW9 O2 O12 O 0 1 N N N N N N -2.673 19.079 23.184 -2.673 19.079 23.184 O2 PW9 12
PW9 O20 O13 O 0 1 N N N N N N 0.323 20.776 17.387 0.323 20.776 17.387 O20 PW9 13
PW9 O21 O14 O 1 1 N N N N N N -3.321 20.031 20.355 -3.321 20.031 20.355 O21 PW9 14
PW9 O22 O15 O 2 1 N N N N N N -0.922 19.177 20.778 -0.922 19.177 20.778 O22 PW9 15
PW9 O23 O16 O 0 1 N N N N N N 0.335 17.562 21.905 0.335 17.562 21.905 O23 PW9 16
PW9 O2E O17 O -1 1 N N N N N N -1.334 19.129 15.858 -1.334 19.129 15.858 O2E PW9 17
PW9 O3 O18 O 0 1 N N N N N N -4.009 21.334 22.350 -4.009 21.334 22.350 O3 PW9 18
PW9 O4 O19 O 1 1 N N N N N N -1.608 19.917 18.421 -1.608 19.917 18.421 O4 PW9 19
PW9 O5 O20 O -1 1 N N N N N N 2.712 17.584 20.391 2.712 17.584 20.391 O5 PW9 20
PW9 O7 O21 O -1 1 N N N N N N -4.700 21.992 19.734 -4.700 21.992 19.734 O7 PW9 21
PW9 O8 O22 O 0 1 N N N N N N -2.393 22.777 19.196 -2.393 22.777 19.196 O8 PW9 22
PW9 O8E O23 O -1 1 N N N N N N -4.501 16.378 19.499 -4.501 16.378 19.499 O8E PW9 23
PW9 O9 O24 O 0 1 N N N N N N 0.189 21.867 19.721 0.189 21.867 19.721 O9 PW9 24
PW9 O9E O25 O 0 1 N N N N N N -1.846 15.605 19.832 -1.846 15.605 19.832 O9E PW9 25
PW9 P1 P1 P -1 1 N N N N N N -2.104 19.153 19.585 -2.104 19.153 19.585 P1 PW9 26
PW9 W1 W1 W 0 1 N N N N N N -0.912 22.131 18.141 -0.912 22.131 18.141 W1 PW9 27
PW9 W1E W2 W 0 1 N N N N N N -3.301 16.153 20.995 -3.301 16.153 20.995 W1E PW9 28
PW9 W2 W3 W 0 1 N N N N N N -3.216 22.258 20.826 -3.216 22.258 20.826 W2 PW9 29
PW9 W3 W4 W 0 1 N N N N N N 0.128 21.204 21.418 0.128 21.204 21.418 W3 PW9 30
PW9 W3E W5 W 0 1 N N N N N N -0.987 16.030 18.281 -0.987 16.030 18.281 W3E PW9 31
PW9 W4 W6 W 0 1 N N N N N N -4.404 19.273 22.261 -4.404 19.273 22.261 W4 PW9 32
PW9 W5 W7 W 0 1 N N N N N N -1.071 18.219 22.841 -1.071 18.219 22.841 W5 PW9 33
PW9 W5E W8 W 0 1 N N N N N N 0.219 19.003 16.858 0.219 19.003 16.858 W5E PW9 34
PW9 W6 W9 W 0 1 N N N N N N 1.224 18.082 20.153 1.224 18.082 20.153 W6 PW9 35
PW9 O11E O26 O -1 0 N N N N N N -0.483 14.560 17.729 -0.483 14.560 17.729 O11E PW9 36
PW9 O12E O27 O -1 0 N N N N N N -3.820 14.743 21.601 -3.820 14.743 21.601 O12E PW9 37
PW9 O13E O28 O -1 0 N N N N N N 1.469 18.983 15.736 1.469 18.983 15.736 O13E PW9 38
PW9 O15E O29 O 0 0 N N N N N N -0.112 17.145 16.772 -0.112 17.145 16.772 O15E PW9 39
PW9 O17E O30 O 0 0 N N N N N N 0.486 16.587 19.500 0.486 16.587 19.500 O17E PW9 40
PW9 O18E O31 O 0 0 N N N N N N -4.426 17.572 21.741 -4.426 17.572 21.741 O18E PW9 41
PW9 O19E O32 O 1 0 N N N N N N -2.533 17.765 19.488 -2.533 17.765 19.488 O19E PW9 42
PW9 O20E O33 O 0 0 N N N N N N -1.798 16.640 22.196 -1.798 16.640 22.196 O20E PW9 43
PW9 O23E O34 O 0 0 N N N N N N 1.342 18.863 18.279 1.342 18.863 18.279 O23E PW9 44
#
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
PW9 O1 W2 SING N N 1
PW9 O1 W3 SING N N 2
PW9 O10 W2 SING N N 3
PW9 O11 W3 SING N N 4
PW9 O12 W1 SING N N 5
PW9 O13 W5 SING N N 6
PW9 O14 W4 SING N N 7
PW9 O15 W3 SING N N 8
PW9 O15 W5 SING N N 9
PW9 O16 W4 SING N N 10
PW9 O17 W3 SING N N 11
PW9 O17 W6 SING N N 12
PW9 O18 W1 SING N N 13
PW9 O1E W3E SING N N 14
PW9 O2 W4 SING N N 15
PW9 O2 W5 SING N N 16
PW9 O20 W1 SING N N 17
PW9 O20 W5E SING N N 18
PW9 O21 P1 SING N N 19
PW9 O21 W2 SING N N 20
PW9 O21 W4 SING N N 21
PW9 O22 P1 SING N N 22
PW9 O22 W3 SING N N 23
PW9 O22 W5 SING N N 24
PW9 O22 W6 SING N N 25
PW9 O23 W5 SING N N 26
PW9 O23 W6 SING N N 27
PW9 O2E W5E SING N N 28
PW9 O3 W2 SING N N 29
PW9 O3 W4 SING N N 30
PW9 O4 P1 SING N N 31
PW9 O4 W1 SING N N 32
PW9 O4 W5E SING N N 33
PW9 O5 W6 SING N N 34
PW9 O7 W2 SING N N 35
PW9 O8 W1 SING N N 36
PW9 O8 W2 SING N N 37
PW9 O8E W1E SING N N 38
PW9 O9 W1 SING N N 39
PW9 O9 W3 SING N N 40
PW9 O9E W1E SING N N 41
PW9 O9E W3E SING N N 42
PW9 P1 O19E SING N N 43
PW9 W1E O12E SING N N 44
PW9 W1E O18E SING N N 45
PW9 W1E O19E SING N N 46
PW9 W1E O20E SING N N 47
PW9 W3E O11E SING N N 48
PW9 W3E O15E SING N N 49
PW9 W3E O17E SING N N 50
PW9 W3E O19E SING N N 51
PW9 W4 O18E SING N N 52
PW9 W5 O20E SING N N 53
PW9 W5E O13E SING N N 54
PW9 W5E O15E SING N N 55
PW9 W5E O23E SING N N 56
PW9 W6 O17E SING N N 57
PW9 W6 O23E SING N N 58
#
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
PW9 InChI InChI 1.03 InChI=1S/O4P.30O.9W/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q+4;;;;;;;;;;;;;;;;15*-1;;;;;;;;;
PW9 InChIKey InChI 1.03 FITSDOGSJOFYAU-UHFFFAOYSA-N
PW9 SMILES_CANONICAL CACTVS 3.385 "[O-][W]123([O-])O[W]45([O-])([O-])O[W]67([O-])([O-])O[W]89([O-])([O-])O[W]%10%11([O-])([O-])O[W]%12([O-])([O-])(O1)O[W]%13%14([O-])(O2)O[W]%15([O-])(O4)(O6)O[W]([O-])(O%10)(O8)(O%13)[O++]%14%15[P-]([O+]35)([O+]%11%12)[O+]79"
PW9 SMILES CACTVS 3.385 "[O-][W]123([O-])O[W]45([O-])([O-])O[W]67([O-])([O-])O[W]89([O-])([O-])O[W]%10%11([O-])([O-])O[W]%12([O-])([O-])(O1)O[W]%13%14([O-])(O2)O[W]%15([O-])(O4)(O6)O[W]([O-])(O%10)(O8)(O%13)[O++]%14%15[P-]([O+]35)([O+]%11%12)[O+]79"
PW9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O-][W]123(O[W]45([O+]1[P-]67[O+]8[W]9(O2)(O[W]81(O[W]28([O+]6[W](O2)(O4)(O[W]24(O5)([O+2]75[W](O3)(O9)(O2)(O[W]5(O1)(O8)(O4)[O-])[O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])[O-]"
PW9 SMILES "OpenEye OEToolkits" 2.0.7 "[O-][W]123(O[W]45([O+]1[P-]67[O+]8[W]9(O2)(O[W]81(O[W]28([O+]6[W](O2)(O4)(O[W]24(O5)([O+2]75[W](O3)(O9)(O2)(O[W]5(O1)(O8)(O4)[O-])[O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])([O-])[O-])[O-]"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PW9 'Create component' 2021-06-14 PDBE
PW9 'Initial release' 2022-04-27 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
PW9 O1 O 5.510 -0.857 1
PW9 O10 O 5.902 0.433 2
PW9 O11 O 4.047 -1.188 3
PW9 O12 O 9.292 3.211 4
PW9 O13 O 4.016 -0.720 5
PW9 O14 O 9.074 -0.276 6
PW9 O15 O 4.957 0.430 7
PW9 O16 O 8.063 -1.384 8
PW9 O17 O 2.644 0.032 9
PW9 O18 O 10.839 -2.004 10
PW9 O1E O 2.526 4.270 11
PW9 O2 O 7.143 0.075 12
PW9 O20 O 4.302 5.379 13
PW9 O21 O 6.764 1.046 14
PW9 O22 O 4.255 1.046 15
PW9 O23 O 3.787 0.138 16
PW9 O2E O 2.099 4.002 17
PW9 O3 O 7.965 -0.591 18
PW9 O4 O 4.473 0.513 19
PW9 O5 O 1.845 1.302 20
PW9 O7 O 6.223 0.817 21
PW9 O8 O 5.831 -1.770 22
PW9 O8E O 7.229 -0.031 23
PW9 O9 O 3.000 -1.127 24
PW9 O9E O 1.501 1.882 25
PW9 P1 P 5.510 1.770 26
PW9 W1 W 4.473 -1.055 27
PW9 W1E W 7.510 -1.504 28
PW9 W2 W 6.764 -0.402 29
PW9 W3 W 4.255 -0.402 30
PW9 W3E W 1.324 3.372 31
PW9 W4 W 8.343 0.861 32
PW9 W5 W 5.954 0.576 33
PW9 W5E W 3.858 3.946 34
PW9 W6 W 3.088 1.465 35
PW9 O11E O 2.702 2.780 36
PW9 O12E O 6.417 -0.477 37
PW9 O13E O 2.803 5.326 38
PW9 O15E O 2.425 4.391 39
PW9 O17E O 1.656 1.909 40
PW9 O18E O 8.711 -0.606 41
PW9 O19E O 2.814 3.548 42
PW9 O20E O 6.131 -0.913 43
PW9 O23E O 4.190 2.483 44
#
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
PW9 O1 W2 SINGLE NONE 1
PW9 O1 W3 SINGLE NONE 2
PW9 O10 W2 SINGLE NONE 3
PW9 O11 W3 SINGLE NONE 4
PW9 O12 W1 SINGLE NONE 5
PW9 O13 W5 SINGLE NONE 6
PW9 O14 W4 SINGLE NONE 7
PW9 O15 W3 SINGLE NONE 8
PW9 O15 W5 SINGLE NONE 9
PW9 O16 W4 SINGLE NONE 10
PW9 O17 W3 SINGLE NONE 11
PW9 O17 W6 SINGLE NONE 12
PW9 O18 W1 SINGLE NONE 13
PW9 O1E W3E SINGLE NONE 14
PW9 O2 W4 SINGLE NONE 15
PW9 O2 W5 SINGLE NONE 16
PW9 O20 W1 SINGLE NONE 17
PW9 O20 W5E SINGLE NONE 18
PW9 O21 P1 SINGLE NONE 19
PW9 O21 W2 SINGLE NONE 20
PW9 O21 W4 SINGLE NONE 21
PW9 O22 P1 SINGLE NONE 22
PW9 O22 W3 SINGLE NONE 23
PW9 O22 W5 SINGLE NONE 24
PW9 O22 W6 SINGLE NONE 25
PW9 O23 W5 SINGLE NONE 26
PW9 O23 W6 SINGLE NONE 27
PW9 O2E W5E SINGLE NONE 28
PW9 O3 W2 SINGLE NONE 29
PW9 O3 W4 SINGLE NONE 30
PW9 O4 P1 SINGLE NONE 31
PW9 O4 W1 SINGLE NONE 32
PW9 O4 W5E SINGLE NONE 33
PW9 O5 W6 SINGLE NONE 34
PW9 O7 W2 SINGLE NONE 35
PW9 O8 W1 SINGLE NONE 36
PW9 O8 W2 SINGLE NONE 37
PW9 O8E W1E SINGLE NONE 38
PW9 O9 W1 SINGLE NONE 39
PW9 O9 W3 SINGLE NONE 40
PW9 O9E W1E SINGLE NONE 41
PW9 O9E W3E SINGLE NONE 42
PW9 P1 O19E SINGLE NONE 43
PW9 W1E O12E SINGLE NONE 44
PW9 W1E O18E SINGLE NONE 45
PW9 W1E O19E SINGLE NONE 46
PW9 W1E O20E SINGLE NONE 47
PW9 W3E O11E SINGLE NONE 48
PW9 W3E O15E SINGLE NONE 49
PW9 W3E O17E SINGLE NONE 50
PW9 W3E O19E SINGLE NONE 51
PW9 W4 O18E SINGLE NONE 52
PW9 W5 O20E SINGLE NONE 53
PW9 W5E O13E SINGLE NONE 54
PW9 W5E O15E SINGLE NONE 55
PW9 W5E O23E SINGLE NONE 56
PW9 W6 O17E SINGLE NONE 57
PW9 W6 O23E SINGLE NONE 58
#
_pdbe_chem_comp_substructure.comp_id PW9
_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
'O1[W]23O[W]45O[W]67O[W]89O[W]%10%11O[W]1%12O[W]1%13(O%10)O[W]%10(O2)(O4)O[W](O6)(O8)(O1)[O+2]%10%13[P-]([O+]3%12)([O+]57)[O+]%119'
_pdbe_chem_comp_substructure.substructure_inchis
'InChI=1S/O4P.15O.9W/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;/q+4;;;;;;;;;;;;;;;;;;;;;;;;'
_pdbe_chem_comp_substructure.substructure_inchikeys VHOZEBNIXAMEQT-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
PW9 O1 S1 1
PW9 O15 S1 1
PW9 O17 S1 1
PW9 O2 S1 1
PW9 O20 S1 1
PW9 O21 S1 1
PW9 O22 S1 1
PW9 O23 S1 1
PW9 O3 S1 1
PW9 O4 S1 1
PW9 O8 S1 1
PW9 O9 S1 1
PW9 O9E S1 1
PW9 P1 S1 1
PW9 W1 S1 1
PW9 W1E S1 1
PW9 W2 S1 1
PW9 W3 S1 1
PW9 W3E S1 1
PW9 W4 S1 1
PW9 W5 S1 1
PW9 W5E S1 1
PW9 W6 S1 1
PW9 O15E S1 1
PW9 O17E S1 1
PW9 O18E S1 1
PW9 O19E S1 1
PW9 O20E S1 1
PW9 O23E S1 1
#
_pdbe_chem_comp_rdkit_properties.comp_id PW9
_pdbe_chem_comp_rdkit_properties.exactmw 2230.365
_pdbe_chem_comp_rdkit_properties.amw 2229.500
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 34
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0
_pdbe_chem_comp_rdkit_properties.NumHBD 0
_pdbe_chem_comp_rdkit_properties.NumHBA 30
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 44
_pdbe_chem_comp_rdkit_properties.NumAtoms 44
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 44
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0
_pdbe_chem_comp_rdkit_properties.NumRings 18
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 18
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 18
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 18
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 18
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 18
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 11
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 14
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 237.164
_pdbe_chem_comp_rdkit_properties.tpsa 492.450
_pdbe_chem_comp_rdkit_properties.CrippenClogP -18.296
_pdbe_chem_comp_rdkit_properties.CrippenMR 27.535
_pdbe_chem_comp_rdkit_properties.chi0v 45.297
_pdbe_chem_comp_rdkit_properties.chi1v 75.859
_pdbe_chem_comp_rdkit_properties.chi2v 444.633
_pdbe_chem_comp_rdkit_properties.chi3v 444.633
_pdbe_chem_comp_rdkit_properties.chi4v 1002.407
_pdbe_chem_comp_rdkit_properties.chi0n 18.002
_pdbe_chem_comp_rdkit_properties.chi1n 9.730
_pdbe_chem_comp_rdkit_properties.chi2n 8.024
_pdbe_chem_comp_rdkit_properties.chi3n 8.024
_pdbe_chem_comp_rdkit_properties.chi4n 9.155
_pdbe_chem_comp_rdkit_properties.hallKierAlpha 5.265
_pdbe_chem_comp_rdkit_properties.kappa1 28.673
_pdbe_chem_comp_rdkit_properties.kappa2 3.470
_pdbe_chem_comp_rdkit_properties.kappa3 1.226
_pdbe_chem_comp_rdkit_properties.Phi 2.261
#
#
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
PW9 O1 -2.070 1.099 3.321 ETKDGv3 1
PW9 O10 -2.981 -2.395 -1.014 ETKDGv3 2
PW9 O11 -2.072 1.078 3.324 ETKDGv3 3
PW9 O12 -2.658 0.994 -0.116 ETKDGv3 4
PW9 O13 -0.761 -1.573 1.501 ETKDGv3 5
PW9 O14 1.241 -3.825 -0.136 ETKDGv3 6
PW9 O15 -0.752 -1.553 1.505 ETKDGv3 7
PW9 O16 1.241 -3.825 -0.135 ETKDGv3 8
PW9 O17 0.570 1.529 1.139 ETKDGv3 9
PW9 O18 -2.658 0.994 -0.116 ETKDGv3 10
PW9 O1E 3.145 1.266 -1.125 ETKDGv3 11
PW9 O2 -0.753 -1.591 1.502 ETKDGv3 12
PW9 O20 0.128 3.002 -1.968 ETKDGv3 13
PW9 O21 -1.255 -1.564 -2.429 ETKDGv3 14
PW9 O22 0.229 -0.580 -0.322 ETKDGv3 15
PW9 O23 0.550 1.416 1.121 ETKDGv3 16
PW9 O2E -0.200 2.933 -1.885 ETKDGv3 17
PW9 O3 -3.036 -2.350 -1.006 ETKDGv3 18
PW9 O4 0.049 0.857 -2.670 ETKDGv3 19
PW9 O5 0.586 1.549 1.138 ETKDGv3 20
PW9 O7 -2.981 -2.395 -1.014 ETKDGv3 21
PW9 O8 -2.659 1.031 -0.084 ETKDGv3 22
PW9 O8E 2.818 -1.146 1.521 ETKDGv3 23
PW9 O9 -2.609 0.971 -0.133 ETKDGv3 24
PW9 O9E 3.100 1.455 -1.234 ETKDGv3 25
PW9 P1 0.132 -0.695 -2.005 ETKDGv3 26
PW9 W1 -2.084 1.561 -1.031 ETKDGv3 27
PW9 W1E 2.294 -1.599 -0.071 ETKDGv3 28
PW9 W2 -2.444 -1.237 -0.530 ETKDGv3 29
PW9 W3 -1.646 0.508 1.573 ETKDGv3 30
PW9 W3E 2.649 0.925 -0.685 ETKDGv3 31
PW9 W4 -0.322 -2.806 -0.381 ETKDGv3 32
PW9 W5 0.336 -1.189 1.889 ETKDGv3 33
PW9 W5E 0.298 2.662 -0.997 ETKDGv3 34
PW9 W6 0.848 1.355 1.438 ETKDGv3 35
PW9 O11E 3.145 1.266 -1.125 ETKDGv3 36
PW9 O12E 2.818 -1.146 1.521 ETKDGv3 37
PW9 O13E -0.200 2.933 -1.885 ETKDGv3 38
PW9 O15E 3.241 1.149 -1.061 ETKDGv3 39
PW9 O17E 0.622 1.536 1.104 ETKDGv3 40
PW9 O18E 2.853 -1.101 1.542 ETKDGv3 41
PW9 O19E 1.501 -1.490 -2.597 ETKDGv3 42
PW9 O20E -0.824 -1.577 1.516 ETKDGv3 43
PW9 O23E 0.572 1.571 1.101 ETKDGv3 44
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