91669
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
    0.0337   -0.0163    2.9507 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    2.8984   -0.0866 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -2.8971   -0.1159 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.0114   -2.3305 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    0.0000    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.0008   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -0.0072    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    0.0060   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    1.2092   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -1.2068   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.0053   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -0.0085    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    1.2103   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -1.2060   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.0022    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    0.0025   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    0.0112   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -0.0144    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    2.1409   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -2.1359   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602   -0.0034    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446    0.0030   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91669

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 0.11
12 -0.15
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
4 -0.11
7 0.11
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
6 5 7 8 11 12 15 rings
6 6 9 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001661500000001

> <PUBCHEM_MMFF94_ENERGY>
46.3528

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 17319813486448769709
11725454 13 17534589858698865165
12236239 1 17704080576826387438
12423570 1 12933325539892046441
12500047 106 16226048907504179434
12716301 132 16371283445467007977
13294875 104 17169802601039537129
13464514 151 17460582633166058493
13538477 17 16988568939886689219
14115302 16 17632005455559681445
14787075 74 17059195094698046402
14817 1 8971169877991153312
15219456 202 17894356583067124662
15309172 13 18337125539270026434
15852999 172 17095247981919853274
16945 1 18410857663499132164
18186145 218 18341618143649081742
18219364 16 18262245520062846478
19010151 120 18201711826144681772
19049666 15 17604150311505874873
200 152 18272930501136820087
20510252 161 16443640072518760781
20600515 1 15266781005552718187
20645477 70 18334573495198604494
21639500 275 18339645662643910164
22112679 90 16917083182221568921
23175994 123 18114477690378419988
232386 152 16415478272527283285
23402539 116 18201442454607344390
23419403 2 17535783945522447056
23493267 7 16950573181422789924
23526113 38 17749115469314648689
23557571 272 16805616845165690911
23559900 14 16878223070379679106
23598291 2 17988649549483043173
23728640 28 15236384662969361803
238 59 18262502801726195143
25 1 18114179696688203637
2748010 2 18050864500429134044
3060560 45 18265312036591860887
350125 39 17401783302845275652
474 4 17773305954082986168
77492 1 17703800201414039078
81228 2 17899990326488546780
9981440 41 16697496575849873832

> <PUBCHEM_SHAPE_MULTIPOLES>
353.04
5.65
2.25
2.13
2.07
0
-1.48
0.01
3.32
-1.75
0.33
1.73
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.371

> <PUBCHEM_SHAPE_VOLUME>
211.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$