61531785
  -OEChem-05062405323D

 37 38  0     0  0  0  0  0  0999 V2000
   -6.0929    2.5976    1.0812 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -1.8484   -0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -1.2943   -1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    2.1546   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.0872    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -2.2238   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -2.9022   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -2.4524   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    0.0159   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.1274    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.0790   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366   -0.0646    1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    1.0387    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -0.4128   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -0.8752    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    0.9472   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168    0.0224    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399    1.8447   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037    1.3824    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877    3.2057   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -2.4882   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -3.1114    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -3.1359   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -3.7944    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -2.2337    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -3.2504   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.0524   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -1.9794    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -0.0967    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    1.8290    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058   -1.9283    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    1.3128   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432   -0.3545    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    2.9012   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    3.6704    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    2.8647   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    3.9785   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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>
61531785

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.56
20 0.28
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.14
6 0.42
7 0.28
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 14 15 16 17 18 19 rings
6 5 9 10 11 12 13 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03AAE68900000001

> <PUBCHEM_MMFF94_ENERGY>
65.6666

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 8933630408653665288
10670039 82 18338239392115188934
10928967 22 8646481976938061037
11720765 8 17416701146346397518
12107183 9 18335968797773263714
12363563 72 10665232505834855243
12596602 18 17531240716563872843
12633257 1 18261943098862988438
12788726 201 17906443677748860038
12925494 130 17761491383942085801
12978246 48 18409164398428981305
13398642 44 17896335772754191236
13583140 156 17024007303398820159
1420 369 11458433418506293363
14251764 38 18335143029458092977
14251764 75 18412273847561745449
14341114 328 17894634755520160827
14848178 5 8502383191278426988
14950920 106 17095795564311173056
15238133 3 18272646866414207800
15342168 16 18270683069901136231
15342816 4 8502374472891000978
15475509 8 18335140891798450390
155225 6 18411429401378725681
17810953 82 18340770321373626481
17834072 32 18411700988965206695
1798214 20 9511455624067727599
20715895 44 18048303458522851325
21302155 148 18410857706480700649
21864079 5 18409166653497418902
23403322 49 8574424340440771779
235170 7 14908172071096248753
23559900 14 18200601280704354814
245318 6 18261408766208667013
3680242 22 18337110059917813288
38570 142 17605011363209251012
5104073 3 18186522115814412803
57724786 102 18409165489677325834
59682541 52 15697724688181009269
6034566 193 18268730435728804281
633830 44 18341894069407259711
7064713 232 18411414024941254981
7808743 9 18267867366403246526
7970288 3 8502654792305419417
960060 61 11815891266898047898

> <PUBCHEM_SHAPE_MULTIPOLES>
399.92
14.36
3.54
1.23
7.25
0.39
-0.33
12.55
-3.88
-0.84
0.68
-0.84
0.3
-1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.332

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$