6347
  -OEChem-05092422523D

  4  3  0     0  0  0  0  0  0999 V2000
   -1.1746   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    0.8519   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6347

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.49
2 -0.7
3 0.79
4 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 2 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>
2

> <PUBCHEM_CONFORMER_ID>
000018CB00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0106

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11239998957758391586
21015797 1 11238837903544133728

> <PUBCHEM_SHAPE_MULTIPOLES>
50.89
1.37
0.55
0.55
0.01
0
0
0
0
-0.01
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
86.578

> <PUBCHEM_SHAPE_VOLUME>
33.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$