Showing structure for FDB011118 (2-Methylthiophene)

11126
  -OEChem-09042105103D

12 12  0     0  0  0  0  0  0999 V2000
   -0.0715    1.4175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.0555   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -0.0249    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    0.5910    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -2.1747    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.0385   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    0.4895   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    0.4882    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -1.4750    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.1443    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11126

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
11 0.15
12 0.15
2 -0.14
3 -0.15
4 0.18
5 -0.15
6 -0.11
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00002B7600000001

> <PUBCHEM_MMFF94_ENERGY>
4.0861

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411142419962771324
20096714 4 18410293566747257816
21040471 1 18194402190906714049
23552423 10 18260554377138809702
29004967 10 18336553801565513402

> <PUBCHEM_SHAPE_MULTIPOLES>
127.33
2.3
1.38
0.63
0.93
0.22
0
-0.09
0
-0.26
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.356

> <PUBCHEM_SHAPE_VOLUME>
80.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI