6342
  -OEChem-04252409443D

  6  5  0     0  0  0  0  0  0999 V2000
    1.2608    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -0.8301    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -0.1022   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.9324    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  3  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
  2  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6342

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.2
3 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <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>
000018C600000001

> <PUBCHEM_MMFF94_ENERGY>
0.0246

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856551176507493
21015797 1 18122625230036986663

> <PUBCHEM_SHAPE_MULTIPOLES>
56.76
1.69
0.59
0.59
0.11
0
0
0
0
0.04
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
91.051

> <PUBCHEM_SHAPE_VOLUME>
38.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$