8254
  -OEChem-05102419133D

  9  8  0     0  0  0  0  0  0999 V2000
    0.0000    0.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.8918    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.8918   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.8918    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -0.8919   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.3974   -0.0001 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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8254

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <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>
0000203E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.0891

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934789348
20096714 4 9367340448818790286
21015797 1 18052817236757859399

> <PUBCHEM_SHAPE_MULTIPOLES>
55.87
1.6
0.71
0.58
0
0.01
0
0.23
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
84.008

> <PUBCHEM_SHAPE_VOLUME>
42.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$