61209
  -OEChem-09042103493D

 16 16  0     1  0  0  0  0  0999 V2000
   -0.0006   -1.9419   -0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.3913    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    0.1785   -0.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6644    1.5171    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    1.5444   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.7313   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.0996    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -0.2751    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    0.2380   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    1.5842    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    2.3701   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    2.1659    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    1.8656   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.4134    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.4564    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -1.2347   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61209

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
5 0.06
6 0.51
7 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16

> <PUBCHEM_CONFORMER_ID>
0000EF1900000001

> <PUBCHEM_MMFF94_ENERGY>
7.5355

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411140225313565380
18185500 45 18341045229403149487
21040471 1 18122908895568590917
23552423 10 17973454204335107190
29004967 10 18408608032781120609
5084963 1 18202563986073569337

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.46
1.68
0.63
0.44
0.03
-0.01
0.23
0.26
-0.15
0
0.06
-0.03
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.94

> <PUBCHEM_SHAPE_VOLUME>
91.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$