66154
  -OEChem-05221321233D

  8  7  0     0  0  0  0  0  0999 V2000
    1.2570    0.0063   -1.5265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    1.0809    0.7918 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.0959    0.7797 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    1.1800   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -1.0930   -0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -0.0138    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -0.0645   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    1.1566   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66154

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.34
3 -0.34
4 -0.65
5 -0.57
6 1.03
7 0.66
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 acceptor
3 4 5 7 anion

> <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>
0001026A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.9967

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.28

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15035082831512727924
20096714 4 18337669707194325305
21040471 1 18194403282076346573
24536 1 17203609276610859569
29004967 10 16987744362127039206
5943 1 10834544196951276986

> <PUBCHEM_SHAPE_MULTIPOLES>
119.64
1.87
1.14
1.1
0.23
0.04
0.15
-0.04
0.47
0.24
-0.17
-0.59
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
221.127

> <PUBCHEM_SHAPE_VOLUME>
76.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$