65326088
  -OEChem-04262400413D

 44 44  0     0  0  0  0  0  0999 V2000
   -0.8309    0.6113    2.5360 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -1.5821   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413    0.4728   -1.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -0.8438   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.3200    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.1975    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351    0.6260   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -2.3774   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725    1.7458    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -2.7115    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0266    2.0292   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.8264    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -0.6023    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004   -0.6235   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    0.5353    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232    0.4930   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    1.6518    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    1.6306    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434    1.6487   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -0.5916   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -1.7268   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.2165    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.0830    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -0.3167    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -1.4442    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724    0.9120   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -0.2793   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -2.1239   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -3.2586   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.6606    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182    1.4690    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -3.5654   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -2.9736    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    1.1418   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.8335    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    2.3384   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.6837    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -2.1009    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -1.5034   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    2.5468    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    2.5317    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9034    1.4571   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5565    2.5082   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6755    1.8540   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65326088

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
62
25
63
13
72
17
4
44
68
71
31
36
45
73
6
26
61
50
43
19
70
12
60
9
56
20
46
65
1
64
41
52
53
10
5
34
27
8
29
30
78
76
18
77
74
35
16
33
39
42
37
11
3
14
69
58
59
28
57
75
54
32
40
48
55
38
51
21
7
15
47
66
23
67
49
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.11
10 0.28
12 0.42
13 -0.14
14 -0.15
15 0.11
16 0.08
17 -0.15
18 -0.15
19 0.28
2 -0.56
3 -0.36
39 0.15
40 0.15
41 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 6 8 hydrophobe
3 5 7 9 hydrophobe
6 13 14 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03E4CC0800000002

> <PUBCHEM_MMFF94_ENERGY>
36.5826

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.535

> <PUBCHEM_SHAPE_FINGERPRINT>
11036077 4 13334742344858148577
11273773 42 17988651757328803273
11961588 58 18408878533979558491
12633257 1 14996292443822041222
13551218 46 8142078767148230161
14123255 352 18410579500575456294
14123256 34 10087643710905062764
14251732 14 16056874728138798269
14251764 30 12247674980763034140
14420673 8 9439405739659606997
14931854 50 17917714587109003992
16994733 274 17750515084184769861
17492 54 18131063827209032259
17780758 139 12396289379289337078
20621476 21 12535335827039798517
21033648 29 17240771639879567079
21095086 4 12535047794001884085
212916 134 15357988802665661299
21298829 104 18336829697602058373
21304303 64 18338526253097706033
21401589 2 18261688029155686770
21403212 168 12107775299494601551
22765269 38 18260263031957702150
23424784 1240 11531299150008502008
23559900 14 18059003007603660408
270888 7 18334573542838422326
2748736 6 18409163321024998060
2838139 119 18263363590360366094
312425 54 13479142328136784052
351380 3 9871753481772950444
5283384 27 18040425586199678877
54039377 194 9439410146997737648
543368 44 18341333319115033045
56633871 153 10737291242291782265
60111433 81 13708172545811817372
6327066 14 18409164433273490654
7970288 3 9439396905065275452
9981440 41 18335147513673443506
999808 66 10663820801655747636

> <PUBCHEM_SHAPE_MULTIPOLES>
385.21
17.7
2.64
1.56
28.97
1.07
-0.71
-16.33
8.77
1.43
0.16
-2.09
-0.66
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.29

> <PUBCHEM_SHAPE_VOLUME>
238.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$