176470
  -OEChem-10101915103D

 26 29  0     0  0  0  0  0  0999 V2000
    4.6447   -1.1680    0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    1.1679   -0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -0.6248   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    0.6248    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -2.0073   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.0073    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    2.5163    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -2.5163   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -0.0979   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    0.0979    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    2.1524   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    1.2805   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -1.2805    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -2.7328   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    2.7328    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    3.5956    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -3.5956   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    3.2242   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -3.2243   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    1.7008   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -1.7007    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176470

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.11
14 0.11
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
23 0.15
24 0.15
25 0.15
26 0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
6 3 4 5 8 9 12 rings
6 3 4 6 7 10 11 rings
6 3 5 7 13 15 17 rings
6 4 6 8 14 16 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>
0002B15600000001

> <PUBCHEM_MMFF94_ENERGY>
64.1099

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410847789491008259
10411042 1 18266459982703691266
10608611 8 18339077215221923161
10863032 1 18340206417805421221
10967382 1 18338798905503980997
1100329 8 18410856555344822537
11132069 177 18412257350433501816
11471102 20 18410570669716526973
11578080 2 17130126823067473107
11680986 33 18265334091211904642
12011746 2 18338517426200641900
12838862 33 18265877103922311200
13132413 78 18339926038272432477
13140716 1 18410574019511189897
13221675 6 18410856542491750790
13862211 1 18410568449055047407
14115302 16 18187376419232421012
14178342 30 17764010768464504504
14790565 3 18338529542446691852
15099037 51 18410573955223901775
15196674 1 18410575119022817284
15442244 35 18411136969754728738
15536298 74 18343020034117912568
16945 1 18338798909767286790
17804303 29 18412267233496043630
193761 8 17906170650792296453
19591789 44 18338237171153346755
200 152 17988636398377526677
20510252 161 18271810184624561728
20905425 154 18196936561272694230
21267235 1 18410864269343904459
21421861 104 17825667746738740731
21501502 16 18338799042911273037
221490 88 18263933305003615546
2334 1 18194683893490122759
23402539 116 18342729706986992174
23463225 33 18336827588761715080
23559900 14 18342455963600299488
23566358 2 18051692144320719239
238 59 17684883052841039381
25 1 18335978705834891079
2748010 2 18266741461758246999
335352 9 18410855417178489277
34934 24 18410848837610435699
350125 39 18337676312870201508
5104073 3 18410856598294496200
59755656 215 18267587897197836734
7364860 26 18341614750540813982
7832392 63 18412260666253898551
8809292 202 18334016103001137034
9709674 26 18266743660903231078

> <PUBCHEM_SHAPE_MULTIPOLES>
382.32
7.03
2.95
0.63
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.698

> <PUBCHEM_SHAPE_VOLUME>
206.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$