ContaminantDB: Showing structure for CHEM000218: Dibromochloromethane

31296
  -OEChem-10201915563D

5  4  0     0  0  0  0  0  0999 V2000
    1.6144   -0.8683    0.1410 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -0.8685    0.1409 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.7002    0.1534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.0366   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0407   -1.5278 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>
31296

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
3 -0.29
4 0.75

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 hydrophobe
3 1 2 4 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>
00007A4000000001

> <PUBCHEM_MMFF94_ENERGY>
0.0954

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.542

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9871749095952237383
16714656 1 18123761854498376854
20096714 4 17479184510234603141
21015797 1 9511459987643522764
5943 1 14504805600333942149

> <PUBCHEM_SHAPE_MULTIPOLES>
96.07
2.13
1.77
0.74
0
0.92
-0.01
-1.18
-0.17
0
-0.16
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
130.495

> <PUBCHEM_SHAPE_VOLUME>
76.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000218: Dibromochloromethane

Structure for CHEM000218: Dibromochloromethane