139987
  -OEChem-04192420483D

  4  3  0     0  0  0  0  0  0999 V2000
   -0.6867    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -0.6395   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -0.3437    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139987

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.06
2 -0.66
3 0.36
4 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
2

> <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>
000222D300000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
260 1 8574713502812531456

> <PUBCHEM_SHAPE_MULTIPOLES>
28.9
0.96
0.49
0.49
0
0
0
0
0
0.02
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
38.017

> <PUBCHEM_SHAPE_VOLUME>
23.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$