10452
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7909    0.0021    0.0026 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.0021    0.0026 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -1.3364   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -1.3369    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.3370    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    1.3363   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -2.2789   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -1.2788   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    2.2775    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    1.2852    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940   -1.2852    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -2.2775    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.2787   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    2.2789   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10452

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.46
3 0.23
4 0.23
5 0.23
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
000028D400000003

>  <PUBCHEM_MMFF94_ENERGY>
7.6341

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18340494378446525510
18185500 45 18410568509073520959
20096714 4 18337391668054255895
21040471 1 18121781896060365261
29004967 10 17895199874178755041

>  <PUBCHEM_SHAPE_MULTIPOLES>
131.18
2.09
1.77
0.76
0
0
0
0
0
0
0
0
0
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
218.635

>  <PUBCHEM_SHAPE_VOLUME>
88

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
