8030
 OpenBabel05082101303D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4640   -0.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -0.7116    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -1.2300   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943    1.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -1.3252    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    2.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -2.2715   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8030

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
2 -0.15
3 -0.15
4 -0.11
5 -0.11
6 0.15
7 0.15
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
00001F5E00000001

>  <PUBCHEM_MMFF94_ENERGY>
2.7476

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294472501820735458
16714656 1 18410587183960459316
20096714 4 17690845557884035856
21015797 1 9222068565841146375
21040471 1 18194402186601229728
5943 1 15542629514796457001

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.75
1.54
1.41
0.63
0.26
0
0
0
0
-0.05
0
0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
202.346

>  <PUBCHEM_SHAPE_VOLUME>
68.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
