12230
 OpenBabel05082101303D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.7991    0.8298    0.3136 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    0.5657   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.6471    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.7483   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    1.4581   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    0.4533   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -1.5852   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -0.5883    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -0.7064   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -1.5571    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -0.6752   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553   -0.9815   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12230

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
2 0.23
4 0.23

>  <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>
00002FC600000003

>  <PUBCHEM_MMFF94_ENERGY>
2.7015

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8934994867416329410
20096714 4 9079125457150002199
21015797 1 9006795192807933293
5943 1 17542561180592831964

>  <PUBCHEM_SHAPE_MULTIPOLES>
86.17
2.1
1.14
0.72
0.08
0.02
-0.01
-0.56
-0.04
-0.19
-0.02
0.02
0.04
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
127.291

>  <PUBCHEM_SHAPE_VOLUME>
65.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
