314937
  -OEChem-05072417123D

  4  3  0     0  0  0  0  0  0999 V2000
    1.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.0001   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
314937

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.49
2 -0.49
3 0.49
4 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <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>
0004CE3900000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0752

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410575084663091910
20096714 4 9078820896866708194
21015797 1 18122343755028627502
5460574 1 18410855447243259910

> <PUBCHEM_SHAPE_MULTIPOLES>
70.58
2.09
0.56
0.56
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
129.766

> <PUBCHEM_SHAPE_VOLUME>
43.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$