154083
  -OEChem-09042108303D

 23 24  0     0  0  0  0  0  0999 V2000
    0.9536    0.7708   -2.8686 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.7481    2.8735 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    2.9112    0.0099 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -1.4573   -0.0038 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -2.3254   -0.0081 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    1.2797    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    0.6539    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    0.4883    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    0.3512   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    0.3411    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    1.0346    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -0.8963   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -0.2808   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -0.2908    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -0.6017   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    0.1963    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -1.7347   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -1.1884   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -1.4036   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.5243   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.5418    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861    0.6205    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -2.8117   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 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
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154083

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 0.11
11 0.11
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 -0.15
17 -0.15
18 0.11
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.17
7 0.08
8 0.08
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 acceptor
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000259E300000001

> <PUBCHEM_MMFF94_ENERGY>
54.8788

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17846494795166574738
11471102 22 16343986888428312824
11578080 2 17315880426188274644
11582403 64 16331811884262954017
11796584 16 18197498416283956310
12236239 1 17749114352633863300
12293681 4 17202771380358481721
12363563 72 18269839877616068639
124424 183 17631722769107047264
12500047 106 18268424629435053940
12596599 1 17167869685478448026
12633257 1 16916788547328218335
13009979 54 18114756987548047397
13134695 92 16701727285897545504
13583140 156 17774708784410643870
14115302 16 17895757438565213231
14294032 229 17972872572129296981
14341114 328 11383823858107326574
15210252 30 12685079389416526430
16752209 62 18187630424052142659
16945 1 18410573946570793377
17804303 29 18343581849962643027
18186145 218 15719683116714471044
18219364 16 16415189061987574405
19049666 15 17631176281694654153
19422 9 17967257481106735992
19784866 135 18411138039212479579
19862831 5 17095520720864226043
20600515 1 18058178223991690424
21637258 2 18335128792111154170
22112679 90 17531794758565360680
23175994 123 17203609255294428408
23184049 59 15554445189356368524
23402539 116 18342731893600080181
23419403 2 16245112411926584461
23503958 8 18408601431247835059
23526113 38 17273412772901225577
23557571 272 18130228155670442013
23559900 14 18341039783226791456
23598288 3 18041860419395061589
23598291 2 17749401355275585020
238 59 14924216179344766323
3060560 45 15430309295567059994
31174 14 17202762751573608537
312423 11 18041576822382350637
474 4 16952264354760505244
568465 68 17346601876326388502
59755656 215 18339074883635105919
6049 1 18060128860487155313
6992083 37 17822860758019995605
77492 1 17676490518676550660
7970288 3 18264770033606431163

> <PUBCHEM_SHAPE_MULTIPOLES>
394.27
8.8
2.27
2.06
1.1
0.4
0.01
-6.09
-0.03
-3.24
-0.01
1.78
0.88
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.722

> <PUBCHEM_SHAPE_VOLUME>
247.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$