21828
  -OEChem-05241317253D

 14 14  0     0  0  0  0  0  0999 V2000
   -0.0792    1.5183    0.1481 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.4411    0.4682 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    0.0810    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    0.6149   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -0.7733   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    0.0003   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.1981    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    1.1559   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    0.5718    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -1.4181   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.7476   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    0.9028   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.8475   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -0.1151   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 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>
21828

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 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>
0000554400000001

> <PUBCHEM_MMFF94_ENERGY>
5.8198

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18340776957003036380
18185500 45 18265320738195510971
20096714 4 18336825299354235787
21040471 1 18267576901733002689
24536 1 18052246585975575121
29004967 10 16056878031200809210
5943 1 16767932333769052482

> <PUBCHEM_SHAPE_MULTIPOLES>
131.18
2.2
1.61
0.82
0.5
0.04
0
0.07
-0.49
-0.25
0.19
0.08
-0.08
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
220.779

> <PUBCHEM_SHAPE_VOLUME>
88.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$