ContaminantDB: Showing structure for CHEM001535: Bromoform

5558
  -OEChem-03112019473D

5  4  0     0  0  0  0  0  0999 V2000
   -0.0889    1.8607    0.1390 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -0.8533    0.1390 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -1.0072    0.1390 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001   -1.5097 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>
5558

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
3 -0.23
4 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
4 1 2 3 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>
000015B600000001

> <PUBCHEM_MMFF94_ENERGY>
0.0191

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.227

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9871752394497709182
16714656 1 18122916330030145886
20096714 4 17262167328944699373
23552449 11 18046891947348129379
5943 1 10580867253291457194

> <PUBCHEM_SHAPE_MULTIPOLES>
100.15
2.09
2.09
0.76
0.18
1.27
0.01
-1.27
0.17
-0.18
0.17
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
132.582

> <PUBCHEM_SHAPE_VOLUME>
81.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM001535: Bromoform

Structure for CHEM001535: Bromoform