ContaminantDB: Showing structure for CHEM015927: Bromodichloronitromethane

595829
  -OEChem-10091911093D

7  6  0     0  0  0  0  0  0999 V2000
   -1.1109   -0.0431    1.8099 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.4714   -0.8432 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.4329   -0.9118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    1.0951    0.0142 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5127   -1.0929    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    0.0016   -0.0265 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5853    0.0009   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
595829

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
2 -0.29
3 -0.29
4 -0.52
5 -0.52
6 0.8
7 1.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 4 acceptor
1 4 anion
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0009177500000001

> <PUBCHEM_MMFF94_ENERGY>
12.0262

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.382

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 9068519559588386177
23552333 60 18199459038272630227
24536 1 17240203248371035932
29004967 10 17899692646373011187
5943 1 11479289436019008395

> <PUBCHEM_SHAPE_MULTIPOLES>
137.02
1.86
1.56
1.49
0.65
0.12
0.51
-0.02
0.32
-0.17
-0.64
-0.91
-0.12
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
226.212

> <PUBCHEM_SHAPE_VOLUME>
97.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015927: Bromodichloronitromethane

Structure for CHEM015927: Bromodichloronitromethane