70508
  -OEChem-06201307593D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.6522    2.0992    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.9402   -0.0010 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    1.4481   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -0.0398    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.9916    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -1.3688    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.6941    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -1.6663    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -0.6348    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -0.8532   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    2.0303    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.2016    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -2.7007    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4613   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -1.4619    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -0.4169   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  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 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70508

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.11
10 0.19
11 0.06
12 0.15
13 0.15
14 0.15
2 -0.19
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 0.42
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 3 acceptor
6 4 5 6 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
0001136C00000001

> <PUBCHEM_MMFF94_ENERGY>
24.4515

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413103978930133608
11206711 2 18411133649829580741
12032990 46 18336834211675612843
12716758 59 18412821382734466984
12932764 1 17560796684271614244
13380535 21 18194976149135478727
13380535 76 18267299820766188247
14325111 11 18410573976778002240
14897335 6 18267016151092980733
15775835 57 18188778232149305660
16945 1 18266459982486633927
19973954 147 18410576218835411268
20510252 161 18343302586799313449
20653085 51 18337119985719011808
20871998 184 18128542745994560351
21040471 1 18410573942207098401
21501502 16 18409730621183775318
23402539 116 18342444976593824351
23402655 69 18053085243667352269
23463225 33 18335137540679552066
23552423 10 18260830436166865886
23559900 14 18271810056946446678
241688 4 17979911941067525451
2748010 2 18411421669977617685
369184 2 18343020029548671146
5084963 1 18272652354812569770
528886 8 18266734688600225961
53812653 166 18269833116720307880
6333449 129 18411697647707620613

> <PUBCHEM_SHAPE_MULTIPOLES>
219.17
4.84
1.98
0.61
1.36
0.11
0
1.22
0
-0.95
0
-0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.848

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$