33184
  -OEChem-04252407003D

 11 10  0     0  0  0  0  0  0999 V2000
    1.6966    0.4500    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4780    0.0714   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.8076   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    0.0417    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -1.6892   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -1.6889    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -1.8811   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -0.5398   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    0.7784    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -0.5397    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
33184

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.63
2 0.74
3 -0.45
4 0.1
5 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000081A000000001

> <PUBCHEM_MMFF94_ENERGY>
20.9602

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9220363219106723363
16714656 1 18336836401934353876
20096714 4 18411700993207504312
21015797 1 9006469724523199851
5943 1 9501544351297855334

> <PUBCHEM_SHAPE_MULTIPOLES>
87.07
1.92
1.15
0.56
0.31
0.43
0
-0.33
0
-0.15
0
0.04
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
150.606

> <PUBCHEM_SHAPE_VOLUME>
59.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$