7843
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.7020    0.6090   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.6090    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -0.6090    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.6090   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    1.5164    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    0.6391   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.6391    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.5164   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -0.7091    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -1.5324   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -0.5128   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.7090   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -0.5126    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -1.5324    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7843

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 hydrophobe
1 4 hydrophobe

>  <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>
00001EA300000002

>  <PUBCHEM_MMFF94_ENERGY>
-3.8729

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.15

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223231849122292835
21015797 1 9222967931977266912
5943 1 10065968431921274124

>  <PUBCHEM_SHAPE_MULTIPOLES>
82.32
1.98
0.99
0.67
0
0
0
0.53
0
0
0
0
-0.02
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
131.585

>  <PUBCHEM_SHAPE_VOLUME>
59

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
