17607
  -OEChem-04262414103D

  5  4  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000   -0.1059 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.2677    0.8444 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    1.2681    0.8440 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.0046   -0.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    0.0043   -0.7910 O   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
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17607

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.7
2 -0.2
3 -0.2
4 -0.65
5 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000044C700000001

> <PUBCHEM_MMFF94_ENERGY>
0.866

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 15791731901352417207
21015797 1 9293844684881264742
5943 1 10925784531961118748

> <PUBCHEM_SHAPE_MULTIPOLES>
80.46
1.14
1.07
1.01
0
0
-0.04
0
0.46
0
-0.46
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
135.178

> <PUBCHEM_SHAPE_VOLUME>
54.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$