79015
  -OEChem-04252404443D

  7  6  0     0  0  0  0  0  0999 V2000
   -1.1724   -0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1315   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.2077    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.4828    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -0.4828    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79015

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.68
2 -0.68
3 0.56
6 0.4
7 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 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>
1

> <PUBCHEM_CONFORMER_ID>
000134A700000001

> <PUBCHEM_MMFF94_ENERGY>
-3.7098

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.38

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18053098707444922981

> <PUBCHEM_SHAPE_MULTIPOLES>
50
1.35
0.7
0.54
0
0.09
0
-0.24
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
76.054

> <PUBCHEM_SHAPE_VOLUME>
35.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$