10451
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.7313    1.4905   -0.4239 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321   -1.4901    0.4239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    1.1885    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -1.1889   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -0.3438    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    0.3426   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    2.0898    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    1.0381    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -2.0907   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -1.0385   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -0.2365   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    0.2376    0.8467 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10451

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

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

>  <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>
000028D300000003

>  <PUBCHEM_MMFF94_ENERGY>
9.9633

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17547863957870331190
18185500 45 18410568491956948790
20096714 4 18410014372429927310
21040471 1 17832985327244361245
29004967 10 17895482431429176065
5943 1 13383230515231605841

>  <PUBCHEM_SHAPE_MULTIPOLES>
131.18
1.92
1.86
0.8
0
0.02
0
0.25
0
0
0
0
-0.03
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
218.839

>  <PUBCHEM_SHAPE_VOLUME>
87.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
