7394
  -OEChem-04252408443D

 15 15  0     0  0  0  0  0  0999 V2000
    4.0293   -0.0003    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -1.2518   -0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    0.6259    1.0846 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    0.6303   -1.0898 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -0.0007    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -1.2087   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.2073    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -0.0004    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111   -1.2086   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    1.2074    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.0005    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.1598   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    2.1534    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -2.1573   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    2.1564    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7394

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.15
11 0.18
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.34
3 -0.34
4 -0.34
5 -0.14
6 -0.15
7 -0.15
8 1.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001CE200000001

> <PUBCHEM_MMFF94_ENERGY>
16.9561

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408041806094706396
12032990 46 18411707590778508862
12897270 3 18410289198934355444
12932764 1 17967530172928067426
14325111 11 18410856590110826976
16945 1 18410855430358867780
17844478 74 17894644638192377513
193761 8 17617940232197320418
20201158 50 18335698321416000046
21040471 1 18266740371163627328
23235685 24 18411697686451782648
23402539 116 14907898224577821513
23402655 69 18266721508105549205
23552423 10 18333733541418656422
2748010 2 18194965381789591732
29004967 10 18260553294474397520
3248919 1 18060698368718194726
5084963 1 18262798591660097721
528886 8 18412540990042029130
63268167 104 18411417280631791498

> <PUBCHEM_SHAPE_MULTIPOLES>
206.42
4.95
1.32
0.74
1.65
0.1
0
0
-0.01
0.03
0
-0.33
-0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.157

> <PUBCHEM_SHAPE_VOLUME>
121.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$