69245
  -OEChem-05032419463D

 10 10  0     0  0  0  0  0  0999 V2000
   -0.4274    1.0840    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    0.0142   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -1.1541    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -0.0958    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -0.5881   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.7757   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -2.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -1.1090   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    1.6182   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  3  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69245

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
10 0.15
2 -0.56
3 -0.15
4 0.16
5 -0.15
6 -0.01
7 0.54
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00010E7D00000001

> <PUBCHEM_MMFF94_ENERGY>
1.3152

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411138043253972607
20096714 4 18337391530599335232
21040471 1 18266740182000521445
23552423 10 18260553277490077310
29004967 10 16272212993901782966
369184 2 18410851066550736882
5460574 1 9223234044077375938

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
3.09
1.07
0.59
1.95
0.03
0
-0.06
0
-0.44
0
-0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.279

> <PUBCHEM_SHAPE_VOLUME>
75.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$