21856834
  -OEChem-04162417233D

 30 32  0     0  0  0  0  0  0999 V2000
   -4.0325    2.6476   -0.3331 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -0.3652   -0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -2.4178   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    2.5602   -0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.5842   -0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -1.0010   -0.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -1.0172   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    0.2752   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.4549    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -1.2750   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -2.0652    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    1.4256   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -0.1024   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -1.7829    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    1.1527   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -0.0894    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    1.1150    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118    1.4024    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.6869   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    0.4896    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -0.3945    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -3.1002    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -2.6009    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    1.8281    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    2.3350    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -1.4319   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733    0.6923    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504   -0.5619    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202    0.5481    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492   -1.2213    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21856834

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 0.47
11 -0.15
12 0.47
13 0.09
14 -0.15
15 0.12
16 0.31
17 -0.15
18 -0.15
19 0.16
2 -0.36
20 -0.15
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.62
6 -0.62
7 0.09
8 0.4
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
014D824200000001

> <PUBCHEM_MMFF94_ENERGY>
66.257

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336538430959372880
10319926 262 18339061728371551978
10411042 1 17977384159841702211
10493431 412 18268154163219529113
10498660 4 18337104571192506980
10646746 165 18410854356933444566
11132069 177 18408882962043016701
11578080 2 16880181205255683518
11595378 159 17822556258055874832
12011746 2 18411411809402684125
12107183 9 17757823434314490474
12236239 1 17458062664374073924
12390115 104 18199480882798226593
12403259 415 18343578547423267648
12596602 18 16732984266834292184
12916748 109 18408045113082400338
13081056 2 18413670214612274280
13140716 1 18120944064632786339
13862211 1 18409162229639035523
14341114 176 18412268337350351816
14790565 3 18410580582237737128
15042514 8 18192435379933788603
15196674 1 18338233769443880548
16087824 20 18411414022234274255
16945 1 18409728495908186911
17844677 252 18411425011858306408
19141452 34 18130509737905290655
19784866 170 18409451375516819395
200 152 17132113541741933106
20510252 161 18342175540041289592
20645477 56 18412544318588948839
20645477 70 17418101979826246238
21033648 29 18343007900545690784
21236236 1 18412825764049780933
21267235 1 18336555974829592407
21279426 13 18268712706224722862
21652331 79 18410009940224053456
221357 26 18202002110358000004
22182313 1 18267598926742112767
2297311 6 18412273826223526412
23227448 37 18341609343124000772
23402539 116 18341325694983827350
23557571 272 18342182154501831028
23559900 14 18270960147000075718
3004659 81 18335707088647330110
335352 9 18411138043238116262
34934 24 18409158905693012111
350125 39 18409733996965344613
3545911 37 18413390943196438068
4214541 1 18411698768794298588
474229 33 18409448098182524283
495365 180 17274811502933406314
5104073 3 18263081024382828753
59755656 215 18339646638081541062
69090 78 18201716280179086310
77779 3 18412543224005239116
9709674 26 18342742879841807534

> <PUBCHEM_SHAPE_MULTIPOLES>
410.54
11.68
2.44
0.74
7.11
0.47
0.08
2.55
0.93
-2.02
-0.12
-0.13
0.04
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.718

> <PUBCHEM_SHAPE_VOLUME>
225.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$