182662
  -OEChem-10171906223D

 22 23  0     0  0  0  0  0  0999 V2000
    0.0893   -2.5363    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -2.1386   -0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    1.0269    0.0018 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.3239   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.2167   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -0.7894   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    1.6085   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    0.1653   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995    0.1646    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -0.6189   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    1.7791   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.6654   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    0.0619   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    0.0610    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    0.0097    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    2.4909   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    0.2046   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    0.2033    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    2.7894    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    0.0217   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318    0.0202    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696   -0.0711    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182662

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 -0.15
12 0.11
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
6 0.11
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
6 4 6 7 10 11 12 rings
6 5 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0002C98600000001

> <PUBCHEM_MMFF94_ENERGY>
49.0518

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410294696350049898
10967382 1 18410856560167433666
10980938 120 18411135836041637590
11471102 20 18409727348365967820
11680986 33 18337682987639704866
12119455 92 18187640336140199592
12236239 1 17775568641432557137
13140716 1 18122904493802255744
13296908 3 18040155089090654931
13380535 76 18340486763754606118
13583140 156 16589405657697166308
13760787 5 18341612590208914606
14251717 144 18411978040030858247
14576447 43 18057871614517600335
14993402 34 18343581862916116644
15219456 202 18040434373829177925
15309172 13 18409169943294433907
15775835 57 18410854395023823407
16945 1 18410574024296975072
1813 80 17914348883342865166
18175812 5 17676208000323142789
18186145 218 18342460343659540734
19049666 15 17678167205537377629
19422 9 17846498114944341775
200 152 18272363179502822757
20279233 1 17748828522665627777
204376 136 18336548330188550256
20645477 70 18336819797438164159
21639500 275 18340197583179175125
2255824 54 18342178873373494686
2334 1 17762055845612413460
23402539 116 17917992793462614964
23402655 69 18341888576497320749
23557571 272 16950562177299976637
23559900 14 16733263439872133834
23598291 2 17916865720697177159
2748010 2 18336839692101316266
350125 39 17760937633406880416
474 4 17772456035620761336
5104073 3 18410578340554420769
633830 44 18201732712227835319
77492 1 17703790318989768001
81228 2 16753513999686554971
8272917 22 18269561555161054031

> <PUBCHEM_SHAPE_MULTIPOLES>
326.52
7.82
2.09
1.01
0.04
1.2
0
-0.99
0
-2.24
0
1.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.018

> <PUBCHEM_SHAPE_VOLUME>
191.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$