ContaminantDB: Showing structure for CHEM006038: HYDROXYACETONE

8299
  -OEChem-09032118343D

11 10  0     0  0  0  0  0  0999 V2000
   -1.9299    0.0222   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    1.3142    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -0.7784    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    0.0852    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.6433   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -1.3887    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -1.4259   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    0.0789   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -1.2646    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -1.2631   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    0.4978   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8299

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
11 0.4
2 -0.57
3 0.34
4 0.45
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000206B00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.8046

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223224152715043170
16714656 1 18340494348366053678
20096714 4 18267306619483172393
21015797 1 9653276139918668882
29004967 10 18408046208104012058
5460574 1 9295288339369586371
5943 1 16014630181582403128

> <PUBCHEM_SHAPE_MULTIPOLES>
91.16
2.11
1.08
0.58
0.23
0.25
0
-0.42
0
-0.14
0
-0.03
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
159.058

> <PUBCHEM_SHAPE_VOLUME>
60.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006038: HYDROXYACETONE

Structure for CHEM006038: HYDROXYACETONE