ContaminantDB: Showing structure for CHEM005385: 1,2-DIMETHOXYBENZENE

7043
  -OEChem-09042104203D

20 20  0     0  0  0  0  0  0999 V2000
    1.3899   -1.4460   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -1.4463    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.2730    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.2732    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.9352    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.9348   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    2.1429   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -1.3585   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -1.3589   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    1.0123    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    1.0114   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    3.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    3.0841   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -0.8782    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -0.8776   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -2.3834   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -0.8786   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -0.8782    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -2.3838    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  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 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7043

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
3
1
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.36
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001B8300000006

> <PUBCHEM_MMFF94_ENERGY>
43.0154

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689996056413336525
12716758 59 17764592014978723310
161256 15 18339645654016876844
16945 1 18265061240503462208
18185500 45 18197218263623851199
193761 8 18410855464423681252
20645477 70 18122616426109352591
20871998 184 18129095624144080078
20871998 22 18342186561001405838
21040471 1 17617940227633308292
23552423 10 18261116287472456772
23552449 1 18267302032558379014
241688 4 18409166575913610041
2748010 2 18411411808732764508
29004967 10 18119248621512478235

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.19
2.47
0.6
0
0.86
0
-2.32
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.607

> <PUBCHEM_SHAPE_VOLUME>
113.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005385: 1,2-DIMETHOXYBENZENE

Structure for CHEM005385: 1,2-DIMETHOXYBENZENE