164602
  -OEChem-04262401343D

  5  4  0     0  0  0  0  0  0999 V2000
    1.6179    0.0629    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -1.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    1.0608   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    0.0632    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -1.1557   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164602

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.21
2 -0.65
3 -0.57
4 0.93
5 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <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>
000282FA00000001

> <PUBCHEM_MMFF94_ENERGY>
2.56

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.286

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222142233231165538
20096714 4 18265334993387307584
21015797 1 9727639418335012650
5943 1 15686465435514054129

> <PUBCHEM_SHAPE_MULTIPOLES>
72.45
1.6
1.09
0.58
0.82
0.08
0
-0.06
0
-0.4
0
0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
118.121

> <PUBCHEM_SHAPE_VOLUME>
50.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$