Showing structure for FDB010965 (2,4-Dimethylthiophene)

34296
  -OEChem-09042105043D

15 15  0     0  0  0  0  0  0999 V2000
   -0.8484    1.4638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -0.1331    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    1.2069   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -2.0428   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    2.0511   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.6106    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.8110   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    0.0419    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -0.3524    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -0.3525   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34296

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
2 -0.18
3 -0.14
4 -0.15
5 -0.11
6 0.18
7 0.18
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings

> <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>
000085F800000001

> <PUBCHEM_MMFF94_ENERGY>
6.006

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340473522048380650
16714656 1 18411984628637089510
18185500 45 18268989971743138503
21040471 1 17906172111192109281
23552423 10 18044384829093253710
29004967 10 18409169947494514259
5084963 1 18272089396126756578

> <PUBCHEM_SHAPE_MULTIPOLES>
147.91
3.04
1.45
0.63
0.16
0.5
0
-1.07
0
-0.2
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
285.065

> <PUBCHEM_SHAPE_VOLUME>
93.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI