ContaminantDB: Showing structure for CHEM004448: Phosphorous trichloride

24387
  -OEChem-10091907403D

4  3  0     0  0  0  0  0  0999 V2000
   -0.9467    1.5677    0.2570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -1.6037    0.2571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.0361    0.2568 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.0002   -0.7709 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24387

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.21
2 -0.21
3 -0.21
4 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00005F4300000001

> <PUBCHEM_MMFF94_ENERGY>
0.0001

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11638827585187785222
16714656 1 8916826554453741646
20096714 4 9988412897608486396
5943 1 16049831514254344565

> <PUBCHEM_SHAPE_MULTIPOLES>
91.78
1.89
1.89
0.87
0.19
1.11
0.12
-1.11
-0.33
-0.19
-0.33
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
116.33

> <PUBCHEM_SHAPE_VOLUME>
77.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004448: Phosphorous trichloride

Structure for CHEM004448: Phosphorous trichloride