14068
  -OEChem-05112422533D

  6  5  0     0  0  0  0  0  0999 V2000
    3.1325    0.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.0004    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -0.0004   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  3  0  0  0  0
  2  6  3  0  0  0  0
  3  4  3  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14068

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.56
2 -0.56
5 0.56
6 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000036F400000001

> <PUBCHEM_MMFF94_ENERGY>
-0.209

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18342735217298144505
29004967 10 18342181063432256226
5460574 1 8358259245690388483

> <PUBCHEM_SHAPE_MULTIPOLES>
113.52
4.83
0.59
0.59
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
213.882

> <PUBCHEM_SHAPE_VOLUME>
64.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$