1100
  -OEChem-05052414403D

  6  5  0     0  0  0  0  0  0999 V2000
   -0.0897   -0.0002    0.4756 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -1.2121   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    1.2135   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.0012   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -1.9724   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    1.9727   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1100

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.6
2 -0.55
3 -0.55
4 -0.5
5 0.5
6 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 4 acceptor

> <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>
0000044C00000001

> <PUBCHEM_MMFF94_ENERGY>
1.7584

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.288

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8645610021219705707
20096714 4 18045778159096060937
21015797 1 8574434201105148937
5943 1 15078172739244194385

> <PUBCHEM_SHAPE_MULTIPOLES>
68.56
1.26
1.19
0.66
0.43
0
-0.1
0
0.14
-0.49
0.1
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
106.634

> <PUBCHEM_SHAPE_VOLUME>
49.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$