123349
  -OEChem-12252223103D

  5  4  0     0  0  0  0  0  0999 V2000
    0.4963    0.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -0.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.0693   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123349

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 0.19
2 -0.4
3 -0.3
4 0.12
5 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
0001E1D500000001

> <PUBCHEM_MMFF94_ENERGY>
-1.822

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856551234484295
20096714 4 8646480825997218774
21015797 1 18194683902132804909
5460574 1 18410856546781274438

> <PUBCHEM_SHAPE_MULTIPOLES>
59.73
2.17
0.62
0.5
0.13
0
0
0.03
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
93.153

> <PUBCHEM_SHAPE_VOLUME>
42.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$