68839747
  -OEChem-04162416333D

 32 33  0     0  0  0  0  0  0999 V2000
    6.5772   -0.2888   -0.2324 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.0604    0.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -0.3199   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.8032   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481   -1.4760   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.2782   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    0.8477   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    0.7198    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.8429    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    1.8010    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -2.6009    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -0.1127    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    0.7014   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.9794    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    0.6493   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -1.0316    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976   -0.2173   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -1.1436   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -1.8659   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -1.0895   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    0.5756   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    1.8731   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    0.6983    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    2.6910    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    2.6100    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -2.9864    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   -3.4290   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248   -2.2547    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    1.3940   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -1.6158    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    1.2891   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -1.7125    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68839747

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
82
35
32
37
66
52
71
44
28
40
85
11
67
29
56
30
34
59
3
41
31
64
33
91
86
17
89
76
27
26
38
72
5
21
75
79
92
68
49
55
22
19
15
74
54
6
65
25
42
4
69
2
57
20
43
62
87
73
45
47
58
16
53
50
83
24
10
12
78
48
7
14
8
60
93
39
9
46
81
51
77
88
13
36
61
23
90
63
18
80
84
94

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.11
2 -0.36
20 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
4 -0.14
5 0.14
6 -0.15
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 11 hydrophobe
1 2 acceptor
6 12 13 14 15 16 17 rings
6 3 4 6 8 9 10 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
041A694300000001

> <PUBCHEM_MMFF94_ENERGY>
47.3036

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703778185865380121
10595046 47 18409732872279609316
10616163 171 18411982459895448007
10912923 1 18334012774775918616
11045515 52 17749384880198340861
11046707 91 18411415133580673039
11287383 113 17846778520975245104
11315181 36 18410012151984712732
11545043 162 17632576037395758858
11552529 35 13613655510931246597
12091667 2 17240484684983347204
12107183 9 17617094703160056656
12236239 1 18408323276940012716
12596602 18 18341612633654719680
12616971 3 17968107412111484973
13167823 11 18410009931613182278
13288520 33 18413107277738927335
13631057 29 18336263552229586595
13675066 3 16845287237475151516
13862211 1 17821722811594667386
13911882 115 17989215841127334038
14251732 16 18341891948447431600
14251740 79 17459191940321040539
14576447 43 18186796998353959514
17834072 33 18334296474519282196
17844677 252 17346880065621593040
18915474 69 18261109694497294687
18927931 339 18131914875427030391
19050596 39 18410573959450440137
19422 9 18408322172579503573
200 152 17676486133583454805
20281475 54 18335695014233088506
20645477 70 15864344697660601722
21033648 29 15553872296163300034
21054139 6 18187643635234817402
21065198 48 18337668616330446624
21267235 1 18409454716859074207
21426921 1 18412825755481153229
220451 1 18334581200849474514
22646028 1 18333447634009290036
2297311 6 17846786199627865892
23402539 116 18408039598154605300
23402655 69 17894907374211010108
23466295 7 16879931874442087307
23536379 177 18059858321214117260
23557571 272 17775010024737705840
23559900 14 18340757243493888865
300161 21 18334289834104398484
312423 11 18340214088701836781
351380 3 18338795723424357943
4214541 1 18413107238583366957
5104073 3 18273496796817329905
542803 24 18201719531543058728
573450 72 18411696548079896425
602551 16 17774714355110158734
67856867 119 18336265747063519276
7062679 117 18408887351584255618
7495541 125 17775000224223236152
77779 3 18342739589764658280
90127 26 16702294633591360296

> <PUBCHEM_SHAPE_MULTIPOLES>
349.92
13.97
1.84
0.96
10.59
0.53
-0.03
4.3
0.47
-3.22
-0.29
0.17
0.02
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.599

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$