13367
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.9663   -0.4089   -0.0621 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    0.6797   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -0.0320    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.2388   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.0103   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    1.5656    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -0.3759    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.7502    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    0.0944   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    0.4764   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13367

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
10 0.18
2 0.37
3 -0.29
4 -0.3
7 0.15
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
0000343700000001

>  <PUBCHEM_MMFF94_ENERGY>
0.8225

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8718831993860669265
16714656 1 18408890628733843407
20096714 4 9367340448744774863
21015797 1 12030913977087010808
29004967 10 17489588965313884114
5460574 1 9151177549345353963

>  <PUBCHEM_SHAPE_MULTIPOLES>
86.17
2.68
0.81
0.7
0.33
0.04
-0.01
-0.56
0.22
0.13
0.02
-0.02
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
135.128

>  <PUBCHEM_SHAPE_VOLUME>
62.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
