3085127
  -OEChem-05072406443D

  6  5  0     0  0  0  0  0  0999 V2000
    0.0580    0.5958    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -0.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -0.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    1.4459    1.1049 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    1.4489   -1.1024 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.8743   -0.7585 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  ISO  3   4   2   5   2   6   2
M  END
> <PUBCHEM_COMPOUND_CID>
3085127

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.04
2 -0.77
3 -0.7
4 -0.04
5 -0.04
6 0.5

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
002F134700000001

> <PUBCHEM_MMFF94_ENERGY>
-6.7609

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 17834395996436662148
20096714 4 9079113366843580646
21015797 1 18053097620855152836

> <PUBCHEM_SHAPE_MULTIPOLES>
53.85
1.49
0.78
0.58
0.1
0.15
0
-0.32
0
-0.02
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
77.473

> <PUBCHEM_SHAPE_VOLUME>
41.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$