520892
  -OEChem-04192409463D

  7  6  0     0  0  0  0  0  0999 V2000
   -1.3393   -0.2699    1.6182 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -1.1549    0.0684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -1.1704   -0.8999 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    0.9621   -0.8018 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    1.4205    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.0503   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    0.2630    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520892

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
2 -0.21
3 -0.34
4 -0.34
5 -0.57
6 0.97
7 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 hydrophobe

> <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>
0007F2BC00000001

> <PUBCHEM_MMFF94_ENERGY>
4.9391

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 17824794880477008939
23552333 60 18057312001753916811
24536 1 17313097596538080660
29004967 10 18263375719617184978
5084963 1 15910834235199804179
5943 1 9616015013676848330

> <PUBCHEM_SHAPE_MULTIPOLES>
131.45
2.18
1.32
1.19
0.33
0.12
-0.08
-0.68
0.45
0.11
0.13
-0.38
-0.12
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
228.232

> <PUBCHEM_SHAPE_VOLUME>
89.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$