6338
 OpenBabel05082101303D

  6  5  0  0  0  0  0  0  0  0999 V2000
   -1.4203    0.1932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623    0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -1.5509   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -0.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.3600    0.0000 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
  3  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6338

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.14
2 -0.01
3 -0.3
4 0.15
5 0.15
6 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
3

>  <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>
000018C200000001

>  <PUBCHEM_MMFF94_ENERGY>
0.8262

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856576835541477
21015797 1 18047755085286895206

>  <PUBCHEM_SHAPE_MULTIPOLES>
63.61
1.86
0.74
0.63
0.26
0.02
0
-0.27
0
-0.01
0
0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
95.184

>  <PUBCHEM_SHAPE_VOLUME>
47.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
