8301
 OpenBabel05082101303D

  6  5  0  0  0  0  0  0  0  0999 V2000
   -1.3407   -1.1682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    1.1682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    1.1682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -1.1681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    0.0000   -0.0001 C   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  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8301

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <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>
0000206D00000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.0216

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288339353788099
16714656 1 17762345712585910038
20096714 4 18338238150289611825
21015797 1 9222967962036600836
21040471 1 18266741268506005989
29004967 10 17973451193536535683

>  <PUBCHEM_SHAPE_MULTIPOLES>
94.38
1.74
1.3
0.53
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
176.612

>  <PUBCHEM_SHAPE_VOLUME>
57.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
