ContaminantDB: Showing structure for CHEM002953: Bromodichloromethane

6359
  -OEChem-10201908263D

5  4  0     0  0  0  0  0  0999 V2000
   -1.7938    0.0015    0.1313 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.4572    0.1514 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -1.4588    0.1514 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    0.0001   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.0001   -1.5270 H   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
  4  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6359

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.29
3 -0.29
4 0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 hydrophobe

> <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>
000018D700000001

> <PUBCHEM_MMFF94_ENERGY>
0.0769

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9870589098447679391
16714656 1 17260199791288259919
20096714 4 18127697230073961697
21015797 1 8790886267735968141
5943 1 12491876586163830236

> <PUBCHEM_SHAPE_MULTIPOLES>
92
1.96
1.7
0.73
1.16
0
0
0
0.16
-0.94
0.15
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
127.827

> <PUBCHEM_SHAPE_VOLUME>
72

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM002953: Bromodichloromethane

Structure for CHEM002953: Bromodichloromethane