21377539
  -OEChem-05132408543D

 37 39  0     0  0  0  0  0  0999 V2000
    3.0163   -1.7436    2.1275 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -1.3905   -1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    2.3792    1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    1.6883    0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    0.4551    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    2.0339    0.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520    0.0657   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157   -1.1375    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    0.0202   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -0.4015   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    1.6735    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    0.9119   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.3073    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -0.7943   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -1.4948    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -2.0631    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -0.5204   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692    0.5547   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -0.6487   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -0.8735    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    0.1169   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -0.5889    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.4015   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    0.0487   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    1.8488   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -1.7527   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    2.9196    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308   -2.4303    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -2.7801    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.5310    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -2.6393    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515    1.2124   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762   -0.9272   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    0.3992   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -0.8556    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943    0.8979   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    0.2706   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21377539

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
8
3
7
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.62
11 0.69
12 -0.15
13 0.62
14 -0.18
15 -0.15
16 0.14
17 0.03
18 -0.15
19 -0.15
2 -0.57
20 0.11
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.37
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 -0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 17 20 21 22 23 24 rings
6 5 6 9 10 11 13 rings
6 7 8 12 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0146320300000001

> <PUBCHEM_MMFF94_ENERGY>
94.3712

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18130774699613203536
10366900 7 18131069324714573106
10595046 47 17603304860052218182
10906281 52 18199484202965896385
11315181 36 18335426772419875332
11796584 16 18040997336694511755
11963148 33 18273208716366515478
12011746 2 18273496766799797167
12107183 9 17101696454212615624
12236239 1 18259703381114183414
12403259 415 16486967367371547504
12516196 113 17846498149103541937
12553582 1 18130499799171346919
12596602 18 18333731334269709402
12788726 201 18340485565131495185
13140716 1 17915453007174705390
13533116 47 18262228920225842098
13583140 156 17458921399776780497
13631057 29 17896612866895888706
13760787 19 17967533484353458630
13862211 1 18131064944058810863
14251764 18 18334577945691674867
14849402 71 13757773968036884050
15183329 4 17385437705008742519
16752209 62 18201719509519479216
17138139 8 18042960063629098474
17349148 13 18343298158988516301
18222031 100 17775281668502016933
19489759 90 18334575728939761751
200 152 18187083957471046771
20028762 73 17417525942849414455
20511986 3 17822276999023715394
21033648 144 13326268382967547290
21033648 29 16702008734735050842
21236236 1 17988369165533858377
21267235 1 18201727266193414740
23402539 116 18059850667039096767
23536379 177 17167859755534820815
23559900 14 18334852870199830433
23569914 152 16119658766378656181
23569914 2 16665942704576943197
23569943 247 16485591818217595734
300161 21 17675921006086882838
3004659 81 17895188866721219282
314173 85 17775007886044004401
335352 9 18342455950973737397
339767 52 18409441479970185290
3411729 13 18057309803448411624
4340502 62 17385727988905575954
439807 62 17822294639019305811
4921388 177 15719684250580608715
5104073 3 18272654571052897849
5283173 99 18261386715962697957
7226269 152 18411418367970979273
7495541 125 18261673761332117284
8863177 126 18119537789219481595

> <PUBCHEM_SHAPE_MULTIPOLES>
472.28
13
1.97
1.41
0.37
0.35
-0.17
1.79
2.9
-0.69
-1
0.83
-0.09
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.124

> <PUBCHEM_SHAPE_VOLUME>
262.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$