78127
  -OEChem-10152314463D

 15 15  0     0  0  0  0  0  0999 V2000
   -0.3946    1.4228    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    1.1954   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -1.0770    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -0.7629   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.1585    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.0167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.2323   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    0.0045    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -0.3923   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -2.5756    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -2.7152   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -2.5754   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    2.2381    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    1.0542   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78127

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
10 0.15
14 0.15
15 0.5
2 -0.65
3 -0.57
4 -0.18
5 0.05
6 -0.15
7 0.18
8 -0.01
9 0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
5 1 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0001312F00000001

> <PUBCHEM_MMFF94_ENERGY>
7.0022

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.441

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18266458891691664709
18185500 45 18049161360622079382
21040471 1 18410856542465273088
23552423 10 18260550060490740998
2748010 2 18409449154886761125
29004967 10 18190748728521072337
369184 2 18413384332608825337
5084963 1 18130219337854189249

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.8
1.88
0.58
1.04
0.7
0
-0.42
0
-0.36
0
-0.05
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
350.468

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
