44223991
  -OEChem-05102406303D

  9  8  0     1  0  0  0  0  0999 V2000
   -1.3686   -0.6298   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.5527    0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    0.6194    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    0.5630   -0.1876 C   0  5  1  0  0  0  0  0  0  0  0  0
   -0.8605    0.8632    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    1.3861   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.4240   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -0.5397    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -0.4067   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44223991

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02A2CDF700000001

> <PUBCHEM_MMFF94_ENERGY>
1.9419

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295290542677064839
21015797 1 9294746254356746029
5943 1 11899009806156583717

> <PUBCHEM_SHAPE_MULTIPOLES>
70.58
1.68
0.91
0.59
0.06
0.04
0
-0.37
0.01
-0.05
0
0
0.04
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
116.153

> <PUBCHEM_SHAPE_VOLUME>
47.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$