123261
  -OEChem-05052422463D

  3  2  0     0  0  0  0  0  0999 V2000
    1.1084    0.2221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -0.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123261

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 0.11
2 -0.16
3 0.05

> <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>
0001E17D00000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856546791953861
21015797 1 18048038767860952263

> <PUBCHEM_SHAPE_MULTIPOLES>
43.61
1.23
0.61
0.49
0.07
0.04
0
-0.19
0
-0.02
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
67.967

> <PUBCHEM_SHAPE_VOLUME>
30.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$