449520
  -OEChem-04232403523D

  5  5  0     0  0  0  0  0  0999 V2000
   -0.7233   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    1.4069   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    1.4069    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
449520

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.15
2 -0.15
3 0.1
4 0.1
5 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
0006DBF000000001

> <PUBCHEM_MMFF94_ENERGY>
0.8219

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18410860940522346697

> <PUBCHEM_SHAPE_MULTIPOLES>
50
0.91
0.85
0.54
0.19
0
0
0
0
-0.12
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
83.656

> <PUBCHEM_SHAPE_VOLUME>
35.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$