9942115
  -OEChem-05102422443D

  6  5  0     0  0  0  0  0  0999 V2000
    1.9282   -0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -0.0009   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.0009   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.0010    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -0.9120    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684    0.2662   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9942115

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.44
2 -0.44
3 0.04
4 0.04
5 0.4
6 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>
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>
3

> <PUBCHEM_CONFORMER_ID>
0097B46300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0651

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8790886284894692745
20096714 4 18340769346426625768
21015797 1 8789441518025834538
5460574 1 8790889583429550080

> <PUBCHEM_SHAPE_MULTIPOLES>
70.58
2.32
0.56
0.56
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
122.679

> <PUBCHEM_SHAPE_VOLUME>
44.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$