2421841
  -OEChem-05052415093D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.9898   -2.5442    1.4091 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -2.5058   -0.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    1.0382    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213    1.9092   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -0.2972   -0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    1.4963    0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.7898    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -1.3013   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.6501    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    1.1000   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -1.6756    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -0.7136   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    2.9326    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.4115    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    0.0367   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.3619   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -0.4840   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    0.9292    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955   -0.1054   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    1.3077    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163    0.7903   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -2.7402    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -0.2336   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -1.7969   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679   -0.3705    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232    3.1735    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    3.4505   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    3.2878    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.0989   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -1.1826   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518    1.3400    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118   -0.5082   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    2.0048    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6602    1.0849   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2421841

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 0.69
11 -0.15
12 0.3
13 0.3
14 0.11
15 0.03
16 -0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.03
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 15 17 18 19 20 21 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0024F45100000001

> <PUBCHEM_MMFF94_ENERGY>
82.9315

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906734705186277046
10595046 47 18201715172108873687
10906281 52 18340221721433357802
11405975 8 18259986006920759010
11471102 20 18411417323876902452
12107183 9 17552646850831181153
12236239 1 17847059965169629981
12633257 1 18187352242924919162
12969540 114 17677315174600226463
13140716 1 18334856177366567314
13167823 11 18131627902855179463
15196674 1 18411138068992095338
17834072 33 18273210911299199535
18186145 218 18333724698476658823
18681886 176 17774994704937124330
200 152 17775003492113047403
20612939 158 18410855451580639845
20645477 56 17894630353152419023
20645477 70 18202849846602383710
21033648 144 18335410322410328157
21033648 29 17604134970336673653
21267235 1 18343028756827375118
21641784 216 17897183346512536556
221357 26 18338791226498478373
22224240 67 8213848259766103990
22289505 5 18338228271991542444
231179 274 17821999917719284325
23402539 116 18130503054819724197
23402655 69 18272086119119457351
23559900 14 18410854399835807240
25 1 18408039610854968610
29717793 49 17632578223281080605
335352 9 18410294701425947230
3380486 145 17253442704558969643
34797466 226 15769489932216227697
34934 24 18411415129386335282
350125 39 18191035705667725051
3545911 37 18408887360516860679
4072396 5 18337940243685898866
474 4 18410008849566123857
495365 180 18059562650858953200
5104073 3 18261953059092536978
543358 83 18413672396355433902
59755656 520 18186238429483795947
602551 16 16081663278074851969
633830 44 18337386046633187959
8272917 22 18272091556601178566
9709674 26 18339082691252679463
9971528 1 18272365335354885178
9981440 41 17479713353916486153

> <PUBCHEM_SHAPE_MULTIPOLES>
410.54
11.34
2.58
0.95
3.39
0.06
0.04
-3.1
-1.98
-1.65
0.7
1.05
0.26
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.316

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$