24534
  -OEChem-05052422473D

  6  5  0     0  0  0  0  0  0999 V2000
    1.1075    0.6099    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1100    0.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0689    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -1.6122   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -1.6087   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
24534

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.52
2 -0.52
3 1.03
4 -0.71
5 0.36
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <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>
00005FD600000001

> <PUBCHEM_MMFF94_ENERGY>
3.8933

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934997221
21015797 1 18409724071290064130

> <PUBCHEM_SHAPE_MULTIPOLES>
60.62
1.11
1.1
0.5
0.42
0.01
0
-0.01
0
-0.37
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
104.803

> <PUBCHEM_SHAPE_VOLUME>
40

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$