65578
  -OEChem-04232407123D

  6  5  0     0  0  0  0  0  0999 V2000
   -1.6308   -0.9896   -0.7869 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -0.9926    0.7835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.8766    1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    0.8802   -1.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    0.1125    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    0.1129   -0.1723 C   0  0  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  END
> <PUBCHEM_COMPOUND_CID>
65578

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.21
2 -0.21
3 -0.57
4 -0.57
5 0.78
6 0.78

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
0001002A00000001

> <PUBCHEM_MMFF94_ENERGY>
3.2584

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13383991244329174084
20096714 4 18120972522374361612
21040471 1 17487074262072859001
29004967 10 17313670339106614282
5943 1 18409450249908125703

> <PUBCHEM_SHAPE_MULTIPOLES>
115.48
2.16
1.17
1.1
0
0.13
0
0.8
0
0
0
0
-0.24
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
200.076

> <PUBCHEM_SHAPE_VOLUME>
76

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$