7940
  -OEChem-05102416123D

 14 14  0     0  0  0  0  0  0999 V2000
    0.0001   -1.0281    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -1.0367    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -1.0368    0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.7301    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    1.0844   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    1.0839   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -0.3983   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.3985   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.5831    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    2.8082    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    1.4956    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    1.2729   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    1.2714   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    1.4954    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7940

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.57
3 -0.57
5 0.06
6 0.06
7 0.66
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001F0400000001

> <PUBCHEM_MMFF94_ENERGY>
11.018

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17978233764058450076
18185500 45 18263082111072889826
21040471 1 16969704975318734093
23552423 10 18188215312323978486
29004967 10 18191028004595872689

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.4
1.68
0.62
0
0.45
0
-0.94
-0.06
0
0.09
0
0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
297.617

> <PUBCHEM_SHAPE_VOLUME>
85.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$