444361
  -OEChem-05092412073D

  6  5  0     0  0  0  0  0  0999 V2000
   -1.1690   -0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.8982   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    0.1300    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -1.1524    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444361

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.3
2 -0.3
3 -0.56
4 0.36
5 0.4
6 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 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>
0006C7C900000001

> <PUBCHEM_MMFF94_ENERGY>
-3.5615

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.191

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18052817232462898597

> <PUBCHEM_SHAPE_MULTIPOLES>
45.02
1.39
0.67
0.5
0
0.06
0
-0.26
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
65.067

> <PUBCHEM_SHAPE_VOLUME>
33.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$