61708
  -OEChem-04262416513D

  4  3  0     0  0  0  0  0  0999 V2000
   -1.7838   -0.4738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    0.1460   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6479   -0.3627    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
61708

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
2 -0.32
3 0.69
4 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000F10C00000001

> <PUBCHEM_MMFF94_ENERGY>
0.1641

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295293841380779203
20096714 4 9439403531787882319
21015797 1 10086765200433883568
5460574 1 9295294936629114179

> <PUBCHEM_SHAPE_MULTIPOLES>
69.24
2.32
0.77
0.56
0.17
0.02
0
-0.58
0
0.1
0
0.07
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
110.091

> <PUBCHEM_SHAPE_VOLUME>
49.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$