176052
  -OEChem-10201908173D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.2785    3.2862   -0.0017 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -3.2303    0.0024 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -3.0402   -0.0019 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617    2.2630   -0.0034 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1508   -1.0005   -0.0021 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    2.6314    0.0040 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3414   -0.6122   -0.0011 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -1.6457    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    0.4751    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    0.5233    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -0.8747    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -0.8004   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    1.4245    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    1.5408   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -1.3529    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -1.1891   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.9736    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.3914    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.1805   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1611   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    2.5879    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
11 0.14
12 0.14
13 0.11
14 -0.15
15 0.11
16 0.11
17 0.11
18 0.11
19 0.11
2 -0.11
20 0.11
21 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
7 -0.11
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 hydrophobe
1 8 acceptor
5 8 9 10 11 12 rings
6 10 12 14 16 19 20 rings
6 9 11 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0002AFB400000001

> <PUBCHEM_MMFF94_ENERGY>
50.6383

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.028

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618223248793743795
10498660 4 18410013242838263044
10608611 8 18410853256979081792
10616163 171 18411983585013368782
10967382 1 18410855498803992455
1100329 8 17547009628850940952
11578080 2 17202179984488330387
12107183 9 17906734700267986683
12403259 226 18338231540393140988
12553582 1 18339068376195260115
13140716 1 18410013264349373290
138480 1 16753249013658823651
14178342 30 18338218389799204666
14223421 5 18410856559898330390
14790565 3 18124601882079226609
15042514 8 18409733980196711315
15196674 1 18410855468765991397
15442244 35 18194401091716833250
15536298 74 18341332275337675300
16945 1 18338517443401674694
17492 89 18338516339780475547
1813 80 17168148893118472142
19591789 44 17545603353331257166
200 152 18131910459699411647
20510252 161 18342176631516727833
20645477 56 18261674770770913437
20645477 70 18273219694512939094
21065198 57 18410575076410799962
21267235 1 18410301319195206891
21421861 104 17751634348029173274
21501502 16 18411698772661783595
221490 88 18409455751919773370
2334 1 18266460003982523943
23366157 5 18114183008677850306
23402539 116 18343294864975297989
23557571 272 18272377476757952308
23558518 356 18115030838952727754
23559900 14 18270114605030501498
238 59 16165495207127859933
2748010 2 18268427008851963823
335352 9 18194401095695159871
34934 24 18338793541454162967
350125 39 18410013196004890828
3545911 37 18411137991825212736
4214541 1 18410573967992784897
474 4 17604435227237082812
5104073 3 18409449180487936009
59755656 215 18409729556222128102
7364860 26 18412826867977617326
9709674 26 18412548682418692198
9981440 41 18264203793838923648

> <PUBCHEM_SHAPE_MULTIPOLES>
447.32
10.12
3.91
0.66
1.72
0.06
0
-0.52
0
-0.47
0
-0.01
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.406

> <PUBCHEM_SHAPE_VOLUME>
281.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$