702
  -OEChem-02282312583D

  9  8  0     0  0  0  0  0  0999 V2000
   -1.1712    0.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -1.2120    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -1.1938   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -0.3720   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.9307   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.9052    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    0.8364    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
702

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
9 0.4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000002BE00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.3096

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563987595332
21015797 1 18192151726869919494

> <PUBCHEM_SHAPE_MULTIPOLES>
55.87
1.48
0.75
0.58
0.08
0.07
0
-0.26
0
-0.01
0
0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
84.621

> <PUBCHEM_SHAPE_VOLUME>
41.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$