166718
  -OEChem-04242421073D

  5  4  0     0  0  0  0  0  0999 V2000
    0.0001    0.8332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248   -0.4166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.4166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919   -0.6819    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -0.6819    1.3127 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>
166718

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
2 -0.18
3 -0.18
4 0.18
5 0.18

> <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>
00028B3E00000001

> <PUBCHEM_MMFF94_ENERGY>
-17.3111

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934880295
20096714 4 9151174250842171134
21015797 1 18124875913164579629
5460574 1 18410856546781332902

> <PUBCHEM_SHAPE_MULTIPOLES>
73.29
2.45
1.04
0.69
0
0.14
0
-0.73
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
91.383

> <PUBCHEM_SHAPE_VOLUME>
62.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$