123257
  -OEChem-05092407213D

  4  3  0     0  0  0  0  0  0999 V2000
    1.3773    0.5723   -0.1365 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    0.5725    0.1365 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.5724    0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -0.5724   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123257

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.07
2 -0.07
3 0.07
4 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
0001E17900000001

> <PUBCHEM_MMFF94_ENERGY>
-1.5534

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18410858754405195984
21015797 1 9295025590434423047

> <PUBCHEM_SHAPE_MULTIPOLES>
56.03
1.61
0.8
0.53
0
0.01
0
-0.4
0
0
0
0
0.02
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
85.352

> <PUBCHEM_SHAPE_VOLUME>
40.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$