4116
  -OEChem-05072409373D

 12 11  0     0  0  0  0  0  0999 V2000
    1.5212   -1.8146   -0.0615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.9725   -0.0168 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    0.3042   -1.3497 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    1.4731    0.4770 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -0.6731    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    0.2391    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.1813    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.3199   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -0.2073    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    0.6631    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784   -1.0617    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -0.3263   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4116

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.29
3 -0.34
4 -0.34
5 -0.56
6 0.96
7 0.58
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000101400000001

> <PUBCHEM_MMFF94_ENERGY>
8.7199

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 10720291512515094476
16714656 1 18193277614203077112
20711978 78 18200302234942206022
21040471 1 18122625221752994296
23552423 10 18336268920669323786
23552449 11 18261667082584300866
24536 1 18194382425736054986
29004967 10 18408886273563061419
5943 1 11913672210467001917

> <PUBCHEM_SHAPE_MULTIPOLES>
147.96
3.05
1.5
0.83
0.79
0.41
-0.18
0.03
0.06
-0.81
0.05
0.02
-0.05
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.143

> <PUBCHEM_SHAPE_VOLUME>
99.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$