65326235
  -OEChem-04252410023D

 35 35  0     0  0  0  0  0  0999 V2000
    0.5052    2.9923    0.0716 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.0190   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -1.8133    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446   -0.3958   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -0.2616    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8633   -0.4991    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -0.1157   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    0.1402   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2835   -0.5989    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.2789   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -0.8236   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319    1.4672    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -0.7378    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    1.5532    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    0.4507    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438   -1.6557    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.2839   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819    0.4728   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -1.1337    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.6066    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464   -1.3796    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866    0.3794    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.9997   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344    0.7715   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    0.9954   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -0.7529   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5430    0.2841   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4036   -1.4847   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9953   -0.6733    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -1.7562   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    2.4714    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    0.5863    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518   -0.8950    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -1.4615    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -2.6074    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65326235

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
116
66
69
109
124
10
77
92
36
13
72
53
78
97
47
54
38
60
64
63
34
110
74
27
107
98
15
73
51
94
24
4
6
115
14
67
9
5
62
108
105
122
48
68
17
113
104
31
123
50
32
83
101
70
2
21
57
12
106
84
52
3
86
37
22
30
16
40
87
59
88
23
100
65
120
103
93
76
28
49
25
90
125
42
18
43
19
33
41
91
11
61
85
39
29
82
119
99
81
20
44
35
121
71
117
55
80
56
75
26
46
95
89
114
118
112
7
8
58
102
96
79
45
111

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.11
10 -0.14
11 -0.15
12 0.11
13 0.08
14 -0.15
15 -0.15
16 0.28
2 -0.56
3 -0.36
30 0.15
31 0.15
32 0.15
7 0.28
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
03E4CC9B00000001

> <PUBCHEM_MMFF94_ENERGY>
36.9145

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18130791191195888689
10688039 33 18334576841574564661
10693767 8 12108326133261678280
11545043 162 17821442461746582965
12616971 3 17917990607735309181
12714333 28 10375868571981266551
13167372 99 18059583460519146233
13533116 47 18412265038673082995
13685833 64 18260267434257222706
13911852 28 18266736879123906255
13955234 65 18187930650597981516
13968360 50 8502379923289012416
14251718 22 9943803383804032377
14252887 29 18334850645517534480
14341114 176 18411421734898142137
14528608 73 8430315727891066523
15475509 35 17604693501042950498
15475509 84 17846781763090654712
15527383 91 18344143696336211968
15885798 251 18410011013829045668
21150785 3 9223224119325762259
21267235 1 18341333293682949846
21521239 73 13407070354743210104
21637258 2 17168136806990914458
23016692 55 15864070970952799775
23559900 14 17458633384292663941
29717793 49 12901816203814651179
33382 64 17313662646915412282
3472631 163 14189285002236660505
351380 3 14345790583263015779
42 15 18410857663921170951
465052 167 18411984650339097790
5104073 3 18270108016524393896
5374978 207 17775570844755996489
59755656 215 17458337517002227467
6327066 14 9654703310982528522
8863177 126 18042133196820405219

> <PUBCHEM_SHAPE_MULTIPOLES>
323.48
14.21
2.1
0.95
24.86
1.61
0.08
-8.39
-4.76
-2.84
-0.25
0.14
-0.02
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.363

> <PUBCHEM_SHAPE_VOLUME>
200.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$