94158
  -OEChem-05062420143D

 10 10  0     1  0  0  0  0  0999 V2000
   -1.4795    0.0106   -0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -0.8262    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    1.2885    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.6140    0.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6762    0.0641    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    0.0770    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   -1.6979    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -0.5505    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    1.0208    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176   -0.3921   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94158

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.3
10 0.5
2 -0.65
3 -0.57
4 0.05
5 -0.05
6 0.72
7 0.1
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00016FCE00000002

> <PUBCHEM_MMFF94_ENERGY>
6.7827

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294992570957901538
20096714 4 18270407203508103289
24536 1 18340762749282798371
29004967 10 18335145254356387370
5460574 1 9367344825327005522
5943 1 11015300708548540125

> <PUBCHEM_SHAPE_MULTIPOLES>
105.87
2.2
0.96
0.73
0.01
0.17
0.01
-0.15
-0.1
-0.37
-0.02
0.26
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
203.484

> <PUBCHEM_SHAPE_VOLUME>
65.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$