ContaminantDB: Showing structure for CHEM012670: 4-Pyridineethanol

72921
  -OEChem-10091910253D

18 18  0     0  0  0  0  0  0999 V2000
   -2.5829   -0.9464    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -0.2930    0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.5814   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.2772   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    0.4063    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    1.2844    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -1.0148   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    0.9506    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -1.2457   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.0718   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    1.6072   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    0.6595   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.0423    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    2.3024    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -1.8251   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.6996    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -2.2360   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -1.5010   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72921

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
2 -0.62
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
6 2 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00011CD900000001

> <PUBCHEM_MMFF94_ENERGY>
18.562

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18260260871610225033
14390081 3 11239997837093661235
16945 1 18272360967193751684
20201158 50 18335699403974605499
20653085 51 14835288834157448104
21040471 1 18199175364525618268
29004967 10 18410854322072669656
5084963 1 18260828223873547597

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.6
1.35
0.83
1.37
0.06
-0.04
0.22
0.86
-0.4
0.03
0.26
0.02
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.103

> <PUBCHEM_SHAPE_VOLUME>
100.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012670: 4-Pyridineethanol

Structure for CHEM012670: 4-Pyridineethanol