ContaminantDB: Showing structure for CHEM027385: 2-Methylpyrrole

12489
  -OEChem-09042105103D

13 13  0     0  0  0  0  0  0999 V2000
   -0.0314   -1.0803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -2.0264    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    2.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.5412    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.5414   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511    0.9880   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -1.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    1.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12489

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.03
12 0.15
13 0.15
2 -0.33
3 -0.15
4 0.18
5 -0.3
6 -0.15
7 0.27
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
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>
000030C900000001

> <PUBCHEM_MMFF94_ENERGY>
1.286

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 9151170978193103728
20096714 4 9295027759461368910
21015797 1 18122627420628595629
21040471 1 9294751782032358023
23552423 10 10735887191987241896
29004967 10 9871455556422838044
5943 1 10142630518805494625

> <PUBCHEM_SHAPE_MULTIPOLES>
118.5
2.23
1.15
0.6
0.98
0.04
0
-0.07
0
-0.26
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
240.729

> <PUBCHEM_SHAPE_VOLUME>
71

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027385: 2-Methylpyrrole

Structure for CHEM027385: 2-Methylpyrrole