25352
  -OEChem-04262419443D

  6  5  0     0  0  0  0  0  0999 V2000
   -1.3085    1.1031    0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3084    1.1031   -0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3085   -1.1032   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.1031    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.0000    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7490    0.0000   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
25352

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.52
2 -0.52
3 -0.52
4 -0.52
5 1.04
6 1.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 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>
0000630800000001

> <PUBCHEM_MMFF94_ENERGY>
4.2878

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.475

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288339353742627
16714656 1 17762346812108074334
20096714 4 18338238154595102649
21015797 1 9222967966331568134

> <PUBCHEM_SHAPE_MULTIPOLES>
90.04
1.81
1.29
0.5
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
164.31

> <PUBCHEM_SHAPE_VOLUME>
52.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$