68584580
  -OEChem-05112421093D

 33 34  0     1  0  0  0  0  0999 V2000
    5.5451    0.8269   -0.3526 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -0.8977    0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -1.0052   -0.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1657   -0.0695   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.4982    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    1.1471   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    0.7403    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    0.4895   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.2464    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -2.4504   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -1.3299    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    0.3156    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.9231    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505    1.3648   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    1.1215    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    2.4834   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    1.6808    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -3.2423   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -0.7313   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    1.3923   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.2513   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -0.1838    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -2.8722    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -2.2960    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.5846    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252    1.7998   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721    1.3657    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    3.1370   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    2.3778   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.9945   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    2.3616    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -2.8795   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -4.2751   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 22  1  0  0  0  0
 10 18  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68584580

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
109
99
71
69
73
68
13
40
63
89
102
75
78
98
74
81
47
70
43
86
26
93
58
39
38
80
105
36
42
107
59
45
64
50
91
32
35
103
37
82
41
66
104
27
108
20
34
110
79
106
101
83
9
6
84
95
76
44
94
15
54
85
49
28
31
21
72
5
77
96
57
46
97
53
90
22
51
87
29
24
11
92
30
18
16
33
100
3
4
10
48
23
67
25
19
17
12
2
7
14
65
55
8
52
61
60
62
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 -0.29
11 -0.15
12 0.11
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.3
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.56
31 0.15
32 0.15
33 0.15
4 -0.14
5 0.08
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 18 hydrophobe
1 2 acceptor
6 4 8 9 14 15 17 rings
6 5 6 7 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0416848400000001

> <PUBCHEM_MMFF94_ENERGY>
54.37

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18273494593952429545
12500047 106 18130784586011045026
12788726 201 18125986394435170863
13544653 18 9943516414888975579
13583140 156 17749390369007704499
14178342 30 18195222598886486850
15309172 13 18410855417626992251
15342168 16 18339651044860404613
1601671 61 18186803582881806748
16752209 62 18057868303351561567
1741750 31 18343580767493792891
18186145 218 18409733949968098104
18785283 64 18196669392885125091
204376 136 18340768144268358059
20645476 183 18413384350005245255
20645477 56 18271528688220149298
21033650 10 16629426695394912272
21524375 3 18410853244442235723
22094290 62 18334572430225614664
22907989 373 17985823967914047943
231179 274 18113900429414425208
23402539 116 17632296748552451936
23402655 69 18408604786371465676
23557571 272 17700392948224215826
23558518 356 17753334472109659634
23559900 14 17917993898012554176
23598288 3 18268715098142231159
25 1 18040715866312844610
34934 24 18335415769045855570
350125 39 18337956812931293875
474 4 18198624333301589627
4921388 177 15913042145138479917
5104073 3 18187359978551533384
59755656 520 17274558563329455283
633830 44 17844537608565934711
7164475 11 18125433365718462246
74978 22 18272644701149199832
7615 1 18190723418669420906
7832392 63 18336261331878674220
81228 2 17980461679949834379

> <PUBCHEM_SHAPE_MULTIPOLES>
370.5
9.54
2.63
1.24
5.18
1.61
0.01
-5.83
0.23
-0.95
1.07
-0.79
0.08
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.775

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$