ContaminantDB: Showing structure for CHEM000156: 1,2-Dichlorobenzene

7239
  -OEChem-09292103053D

12 12  0     0  0  0  0  0  0999 V2000
    2.0030    1.6182   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -1.6175    0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.6976   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -0.6972   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.3947    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.3950   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    0.6970    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -0.6978   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    2.4817    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -2.4820   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    1.2396    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.2409   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7239

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
10 0.15
11 0.15
12 0.15
2 -0.18
3 0.18
4 0.18
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001C4700000001

> <PUBCHEM_MMFF94_ENERGY>
16.3943

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17906736899386381998
16945 1 18410855460196733574
18185500 45 18124029289290326423
21040471 1 18338797934873241477
23552423 10 18334579061649890414
2748010 2 18409448085476710757
29004967 10 18116721909352989401
5084963 1 18129653089482000651

> <PUBCHEM_SHAPE_MULTIPOLES>
168.38
2.74
2.04
0.63
0.27
0
0
0
0
0.88
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
330.292

> <PUBCHEM_SHAPE_VOLUME>
100.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000156: 1,2-Dichlorobenzene

Structure for CHEM000156: 1,2-Dichlorobenzene