166717
  -OEChem-05032423103D

  5  4  0     0  0  0  0  0  0999 V2000
    0.0000   -0.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    0.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    0.3344    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    0.3344   -0.9672 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  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166717

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
2 -0.4
3 -0.4
4 0.4
5 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <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>
00028B3D00000001

> <PUBCHEM_MMFF94_ENERGY>
-4.0428

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934867301
21015797 1 18047756180440239182

> <PUBCHEM_SHAPE_MULTIPOLES>
44.13
1.44
0.64
0.49
0
0.04
0
-0.26
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
63.06

> <PUBCHEM_SHAPE_VOLUME>
34.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$