546874
  -OEChem-05132409463D

 12 12  0     0  0  0  0  0  0999 V2000
    2.0302    1.5573    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -1.4275   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    2.3268    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -2.3778    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -0.0864   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    0.7117    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -0.6369   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    1.1978    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -1.2214   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -0.0436    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    1.0124   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -2.3524   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
546874

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.53
10 0.57
11 0.45
12 0.45
2 -0.53
3 -0.57
4 -0.57
5 -0.57
6 0.09
7 0.09
8 0.56
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0008583A00000001

> <PUBCHEM_MMFF94_ENERGY>
17.2213

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11589219106669496275
16945 1 18410575089211279782
18185500 45 18194401327591770903
21040471 1 18338797934899498309
23552423 10 18261959539749831884
2748010 2 18409730655728188589
5084963 1 18059007268210652291

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.36
2.31
0.56
0.1
0
0
0.01
0
0.03
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
376.462

> <PUBCHEM_SHAPE_VOLUME>
98.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$