5380509
  -OEChem-04242420343D

 27 28  0     0  0  0  0  0  0999 V2000
    4.0376   -3.0692    0.4303 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    2.6267   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    0.1734    0.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.6611    1.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    0.7524    0.7631 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    0.4644    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.8924    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329   -0.9072    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    1.4487   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    0.2053    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -1.3057    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    0.9162   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -0.3708   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.7957   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -1.2567   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745   -0.7143   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933    0.2790    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    1.9274    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.6257    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -0.7978    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    1.3828    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    1.6002   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007   -0.7299   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.2299   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -2.0368   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902   -1.0580   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280    0.7348    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  3  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5380509

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
17
31
4
37
7
6
32
36
15
30
13
5
28
12
8
26
14
34
22
19
24
38
18
11
21
27
3
25
2
16
23
20
9
10
33
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 0.41
11 0.11
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.15
19 0.15
2 -0.57
20 0.4
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.5
4 -0.5
5 -0.62
6 0.01
7 -0.05
8 -0.15
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0052199D00000001

> <PUBCHEM_MMFF94_ENERGY>
42.3032

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.151

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18340769333847698509
10693767 8 18270411490983283086
10912923 1 18131637776795147385
11471102 20 18261115188367127704
11796584 16 17775288265719684767
12107183 9 17908991997882572753
12236239 1 18202285805278810784
12410352 35 18202558466925004334
13167823 11 18343584053391642079
13533116 47 18411416220075887371
13675066 3 12967134917151097433
14576447 43 18412826880814936118
15250474 111 18272357711656859055
15477762 27 18408886209708205490
17818456 19 17842568339832544745
17834072 33 18342458170532786813
17857418 61 18272644628166598971
1798214 20 18343017791754684847
18186145 218 17385722517238371689
18222031 100 18339925892839844650
18681886 176 17560802169382766196
18915474 69 18273214235197776047
200 152 18342459252848838177
20281475 54 18343579620816483699
20369508 70 17632290207206367144
20645477 70 18186804664596413130
21054139 6 18198335350685349998
21065201 7 16128109844445269216
221357 26 18113893832371279637
22224240 67 18341884235139719248
22646028 1 18273495667319720249
22646028 28 18202562882362095143
23402655 69 18410015429060720204
23557571 272 15625955174663481480
23559900 14 18335702805731271936
23596394 208 17458620073577317770
2838139 119 14781549104666834046
300161 21 18272083907322244913
3004659 81 18202003213557888350
3411729 13 16342557622175645880
351380 3 17989487437525951439
4214541 1 18343585118786449393
4921388 177 17458911560671655867
5104073 3 17846215583738181219
5281201 14 17894629227670274452
559249 180 18200871752317406083
573450 72 17846780672421395339
602551 16 15841261649088778998
633830 44 17821727221988042777
67856867 119 18272081760023557856
7164475 11 18338798897257555000
960060 61 18187937157504694038
9971528 1 18409444770136582632

> <PUBCHEM_SHAPE_MULTIPOLES>
334.98
12.47
2.26
0.95
9.84
0.77
-0.04
3.57
-1.86
-3.8
-0.13
0.54
0.05
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.326

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$