ContaminantDB: Showing structure for CHEM007802: VALERALDEHYDE

8063
  -OEChem-09042103303D

16 15  0     0  0  0  0  0  0999 V2000
    2.3182    0.9119   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.1653    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -0.4732   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.8920   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    0.5787   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -0.2907   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    0.7739    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    0.8479   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -1.0943   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -1.1318    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.5076   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -1.5503    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    0.0998   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    1.2326   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    1.1995    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -1.0243   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8063

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
21
18
23
3
19
2
14
25
20
7
17
15
12
22
6
8
11
9
16
4
13
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
16 0.06
4 0.06
6 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001F7F00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.8881

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18413386540412029985
16714656 1 17489587865933988703
20096714 4 18411418449063388370
21040471 1 18338797926515376490
29004967 10 9511462225474516766
5460574 1 9223229650399717643

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
4.16
0.96
0.6
1.04
0
0
0.98
0.03
-0.19
0
0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
202.816

> <PUBCHEM_SHAPE_VOLUME>
78.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007802: VALERALDEHYDE

Structure for CHEM007802: VALERALDEHYDE