123441
  -OEChem-04262406233D

  5  4  0     0  0  0  0  0  0999 V2000
   -1.2854    0.0002   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.0005    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    0.0002   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -0.9080   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    0.0008   -0.0006 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  3  3  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123441

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.44
2 0.04
3 -0.18
4 0.4
5 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 1 donor

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001E23100000001

> <PUBCHEM_MMFF94_ENERGY>
-0.033

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410575123486687076
21015797 1 18122624130609754916

> <PUBCHEM_SHAPE_MULTIPOLES>
55.87
1.57
0.58
0.58
0.12
0
0
0
0
-0.05
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
91.933

> <PUBCHEM_SHAPE_VOLUME>
37.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$