451313
  -OEChem-04242402483D

  5  4  0     0  0  0  0  0  0999 V2000
    1.5898    0.1923    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    0.4176    0.0000 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -1.2187   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -1.2187    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  ISO  1   2  18
M  END
> <PUBCHEM_COMPOUND_CID>
451313

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.19
2 -0.34
3 0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 hydrophobe

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006E2F100000001

> <PUBCHEM_MMFF94_ENERGY>
0.0147

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856555529445094
21015797 1 18263926712112531142

> <PUBCHEM_SHAPE_MULTIPOLES>
66.4
2.11
0.85
0.69
0.32
0.03
0
-0.25
0
0
0
0.18
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
88.886

> <PUBCHEM_SHAPE_VOLUME>
54.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$