ContaminantDB: Showing structure for CHEM009258: 4-Methylpyridine

7963
  -OEChem-10012102303D

14 14  0     0  0  0  0  0  0999 V2000
   -1.8145    0.0000    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -1.2026   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    0.0000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    2.1585    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.1585    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.8802   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    0.8808   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474   -0.0006    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    2.0587    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -2.0587    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  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
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7963

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
13 0.15
14 0.15
2 -0.14
3 -0.15
4 -0.15
5 0.14
6 0.16
7 0.16
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 1 2 3 4 6 7 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>
00001F1B00000001

> <PUBCHEM_MMFF94_ENERGY>
15.9841

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410578387703919702
18185500 45 18335699485383733770
20096714 4 18266742376591575218
21040471 1 18266458702639211684
23552423 10 18260554390076452622
29004967 10 18261682548703186698

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.4
1.42
0.6
1.03
0
0
0
0
-0.34
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.758

> <PUBCHEM_SHAPE_VOLUME>
80.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009258: 4-Methylpyridine

Structure for CHEM009258: 4-Methylpyridine