45257818
  -OEChem-04192404343D

 28 29  0     0  0  0  0  0  0999 V2000
    5.2906    2.2384   -0.9262 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -3.0814    0.7515 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7169   -0.7256   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3323   -1.8573   -0.9626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    0.3687    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.2806    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    0.7574    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -0.1018    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -0.9338    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    1.3039   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    0.9367   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -1.3010    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -0.5967   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -0.3658   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    1.5255    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -0.2290   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    1.8930    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390    1.0158    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061   -1.1277   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.8304    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -1.1701    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.6758    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    2.3198   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -1.5687   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    2.2327    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    2.8601    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    1.3163    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938   -1.6613    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  3  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45257818

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 0.11
12 0.11
13 -0.15
14 0.08
15 -0.15
16 0.07
17 -0.15
18 -0.15
19 0.48
2 -0.11
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.53
4 -0.56
5 0.03
6 0.03
7 -0.18
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
02B2945A00000003

> <PUBCHEM_MMFF94_ENERGY>
49.8549

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411420613510861625
10693767 8 18269285565385894270
10912923 1 18341898467611629809
11524674 6 15267064779096243439
12107183 9 17762904259939364681
12236239 1 18413672413282296948
12596602 18 17846497024143747482
12839892 36 17846772971598379087
13073987 5 18413107251610590001
13167823 11 18413388709296661351
13288520 33 18202282511861762621
13533116 47 18411134744735121555
14251718 22 18273217525185176101
14528608 73 18410017658507436716
14576447 43 18410854352464566314
15196674 1 18411700959048102649
15250474 111 18412254030551181343
17492 89 18199751345020127255
17834072 33 18411139138454938724
17844677 252 18336273361681585381
17857418 61 18411413990840109331
18335252 98 18042412486075259635
18681886 176 18131068234647129658
200 152 18413387648840536017
20028762 73 18339917100762916514
20281475 54 18339074895775799842
20612939 158 18187089464331367924
20645477 70 18187643579273408098
21054139 6 18411134744956972766
21065198 48 18412546492042990625
21267235 1 18342183266761164919
220451 1 18342746204225238889
22224240 67 18409440407061629514
22646028 1 18413388726555567433
2297311 6 17203339935249491641
23081809 10 18411704287484467081
23402539 116 18343017783824276341
23522609 53 18057071136205167681
23559900 14 18265890449044959713
239999 70 18342746183209611438
29717793 49 18271810094704249764
3004659 81 18340770347544467282
314194 84 18410296921428050187
34797466 226 16773242915398364736
351380 3 18060415850476031031
4073 2 18113626719791463755
4214541 1 18341332210776197777
42630746 31 18408040728553800292
474 4 17968947521153534692
5104073 3 18272652320769323787
5281201 14 17603867750266364252
542803 24 18411422808144217296
573450 72 18200591393831505337
6025842 7 18333732438297948166
6327066 14 17681002004972329124
67856867 119 18411696578461328184
7495541 125 17703785942107032961
77779 3 18410295778734757505
90127 26 17313386677960284589
9709674 26 18337963306853507467
9971528 1 17749113283624993348

> <PUBCHEM_SHAPE_MULTIPOLES>
392.05
15.39
2.54
0.87
8.31
1.04
-0.02
2.12
-3.09
-2.79
0.15
0.35
-0.02
-2.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.663

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$