10797
  -OEChem-04252408153D

 12 12  0     0  0  0  0  0  0999 V2000
    0.0383    1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.0997   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -1.1561   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.0148    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -0.5872    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -2.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -1.0108   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.5192   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    0.5185    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -1.1060    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601    1.6201    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  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
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10797

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
11 0.15
12 0.15
2 -0.04
3 -0.15
4 0.18
5 -0.15
6 -0.01
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
5 1 2 3 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>
00002A2D00000001

> <PUBCHEM_MMFF94_ENERGY>
0.9674

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295024460884313506
16714656 1 18411143540943986846
20096714 4 18266459810751213152
21015797 1 9294127263849232171
21040471 1 18266459793560911361
23552423 10 18260835856405264878
29004967 10 18336272339431571586
5943 1 13867348658948642903

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.19
1.15
0.6
0.95
0.03
0
-0.05
0
-0.26
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
239.405

> <PUBCHEM_SHAPE_VOLUME>
70.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$