68626578
  -OEChem-05052422573D

 37 38  0     0  0  0  0  0  0999 V2000
   -4.5778   -1.2310   -1.9635 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -1.3438   -0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -2.6659    0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.0067   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.0832   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -2.3225    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    0.8336   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    2.2858   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    0.1057   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    1.0273    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.1823    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -3.3340    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    2.4747    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    1.3847   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    0.1316   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    1.7743    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -0.0172   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040    1.6257    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268    0.7298    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -3.5646    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -2.8211    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -1.8472    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.3875   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    3.1497   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -0.7317   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    1.6338    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -4.1086    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -3.7990   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    3.4707    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    1.5323    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -0.4817   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    2.4782    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    2.2075    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    0.6259    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -3.0003    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -4.3431    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -4.0163   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  3  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68626578

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
10 0.03
11 -0.18
12 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.11
18 -0.15
19 -0.15
2 -0.36
20 0.28
23 0.15
24 0.15
25 0.15
26 0.15
29 0.15
3 -0.56
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.03
5 0.08
6 0.28
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
6 10 15 16 17 18 19 rings
6 4 5 8 9 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0417289200000001

> <PUBCHEM_MMFF94_ENERGY>
65.209

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18060420239874449119
10688039 33 17103126244842379307
108634 29 18266748071972151750
1100329 8 18336264557742589834
11135609 187 18264759025857764133
11370993 70 18336546105005133440
12107183 9 17622735215207084265
12553582 1 17832989343091933274
12788726 201 17396698066009017888
13032168 30 18272934968224587297
13140716 1 18337952411180587704
13167823 11 18273498953212717157
13631057 29 17986384697495854047
138480 1 17832708976343457178
14787075 74 18129658732995434317
14931854 50 18268133422664156543
17138139 8 17912056629148063359
20028762 73 18271796896608151870
20511986 3 18059558171250813477
20645477 70 18114740434717727649
21054139 6 18270672181721002796
21421861 104 18125734378422125305
22393880 68 18341050713923679084
2255824 54 18337962198936217036
23559900 14 17130718162427971965
33824 294 18335424539042117288
4340502 62 18410015463552048177
474 4 18409733988528338832
603831 33 18130779088426500301
633830 44 18342465824096151213
6443956 14 17903362502659059692
7097593 13 17981611463763348665
8272917 22 18339086973266319885
9709674 26 18272380801115393566

> <PUBCHEM_SHAPE_MULTIPOLES>
405.79
9.81
3.72
1.16
3.43
3.85
-0.25
-3.94
-2.11
-1.65
1.3
1.51
0.27
-1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.756

> <PUBCHEM_SHAPE_VOLUME>
237.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$