6334
 OpenBabel05082101303D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2183    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2183   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    0.9244    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    0.9245   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -0.3520   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.9245    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.9245   -0.8872 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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6334

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 1 2 3 hydrophobe

>  <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>
000018BE00000001

>  <PUBCHEM_MMFF94_ENERGY>
-4.8973

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856559639874021
21015797 1 18048037664017453423

>  <PUBCHEM_SHAPE_MULTIPOLES>
61.74
1.67
0.78
0.62
0
0.05
0
-0.3
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
92.779

>  <PUBCHEM_SHAPE_VOLUME>
46.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
