68240
  -OEChem-05052415113D

 12 12  0     0  0  0  0  0  0999 V2000
   -2.0472    1.8001    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -0.8728   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    2.6730   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -2.6729    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    0.8728    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -1.8003   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    0.9965   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -0.4831   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.4795   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -1.4795   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.4831    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -0.9964   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68240

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00010A9000000001

> <PUBCHEM_MMFF94_ENERGY>
7.664

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.56

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18266741461758246918
18185500 45 18194964273287258614
193761 8 18266740362246619141
21040471 1 18410856559861407108
2334 1 17401767922023530502
23552423 10 18261397689366164558
241688 4 18266741285664588130
2748010 2 18338797814550626407
66348 1 18410855507372802049

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
2.78
2.78
0.56
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.072

> <PUBCHEM_SHAPE_VOLUME>
113.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$