6407
  -OEChem-04242422003D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.1313   -0.0061    1.7782 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    1.4603   -0.4775 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.4568   -0.4872 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    0.0004   -0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    0.0000    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    0.0023   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.0060   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6407

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
2 -0.29
3 -0.29
4 -0.57
5 0.93
6 0.45
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
0000190700000001

> <PUBCHEM_MMFF94_ENERGY>
5.4792

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15334377795085691805
16714656 1 18410573989820932589
20096714 4 17824263691780634068
21040471 1 18194397797155164045
29004967 10 17903361750818379707
5943 1 17263052336952051161

> <PUBCHEM_SHAPE_MULTIPOLES>
123.22
1.85
1.4
1.36
0.73
0
0.9
0
-0.5
-0.93
-0.32
0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
201.575

> <PUBCHEM_SHAPE_VOLUME>
85.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$