2779930
  -OEChem-06202408563D

 28 28  0     1  0  0  0  0  0999 V2000
    4.7633    1.4757   -1.5648 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029   -2.9773   -0.1553 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -3.3482   -1.1787 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.4119    0.9934 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033    1.5028   -0.0381 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    2.8401    1.1482 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    2.9106   -1.0227 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -1.0974    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.9221    0.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.5080    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -1.2656   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    1.0397    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    1.4536    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -0.8517    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.3198   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -2.7194   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    2.0507    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    0.1278    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    0.9638    0.2759 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5311    0.1965    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    2.5149    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -1.6358    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -0.6424   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    1.9296    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    1.8888    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -0.1314    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312    0.8202    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670   -0.6976    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2779930

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 0.12
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 1.16
17 1.16
18 0.57
19 0.29
2 -0.34
21 0.15
22 0.15
23 0.15
24 0.37
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 8 acceptor
1 9 donor
3 1 19 20 hydrophobe
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002A6B1A00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.309

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18199163227760469560
10411042 1 17834673073293560859
10616163 171 18411138082568522446
11357001 24 18264209273663538779
12173636 292 18339074891571055676
12390115 104 18129117657479575289
12500047 106 18412818080337366856
12553582 1 17906454677307304150
12714826 92 18129390473975718554
12788726 201 18263921210259971162
13004483 165 18052246590249891614
13052359 8 18408881854310823443
13140716 1 18051136088000979787
14178342 30 18336812196084249344
14508225 48 18123735719923146045
14790565 3 18268156361610256185
15042514 8 18337112383948937179
15806764 133 17631185254556913264
15842332 3 17895470427829013936
16752209 62 18339910614833999210
1741750 31 18341613689973827912
17539 30 18198611327898206567
18186145 218 18197784288958901596
18785283 64 17904495003814598411
19591789 44 18266459802446381555
20101258 96 17972898122002873720
204376 136 18337676295790487737
20510252 161 18343866610668521641
20602899 9 15554444098076064556
20645476 183 18336274478562694460
20645477 56 18411983559417352512
21426921 1 18339361984749493864
21524375 3 18337106757304116617
22224240 67 18342746191857640041
22620623 9 18058456559214770246
22907989 373 18268431402572100220
23366157 5 17686065989723420897
23402539 116 18270389603264972055
23419403 2 13683725235022139655
23557571 272 18199763573450823932
23558518 356 18043813310759139952
23559900 14 18272374119201283230
23598291 2 17967812795294023076
23728640 28 18410007762554705234
25147074 1 18040994090426735784
2748010 2 18266756679202085479
298252 57 18335417920154714225
3071541 12 17621040854808450137
3091708 16 9055041771925151483
352729 6 18268993089799815642
3759504 43 18260830380168572361
458136 41 18053396404856288073
474229 33 18410573977278993361
5104073 3 18338228367235204008
53777708 50 18188213234045285844
559249 180 18337383860690182106
573450 72 18262504979886504824
58779409 54 18268978938183229823
6049 1 17773601709878443512
633830 44 17842842118270071541
68521 5 18266742578455291567
7364860 26 17620754981874801711
7615 1 17895470453551533476
81228 2 18193544795544418777
9709674 26 18272652350997806422

> <PUBCHEM_SHAPE_MULTIPOLES>
363.04
8.69
3.7
0.98
12.31
1.95
0.21
-3.87
0.21
-5.41
0.3
0.74
-0.15
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.621

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
