53377449
  -OEChem-04182419593D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.3936    1.5823    2.3629 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -2.5473   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963   -1.4768    0.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.3895    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    0.6976    0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.9611   -0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -0.3845    0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    1.3477    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    1.6991   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    2.6566   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -0.6831    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -1.1980    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -1.2351    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    0.2703   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.5121    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    0.2961   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    0.7938    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -0.3019   -1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301    0.7450    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913   -0.3508   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510    0.1727   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503    0.6948    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    2.2532    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    0.7871   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7595    2.1577   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.2779    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    2.2051   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    3.5783   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    2.9251   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -3.4643    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -1.7866   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -0.7096   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159    1.1477    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969   -0.7952   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0257    0.1348   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  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
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 30  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377449

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
11 0.72
12 0.14
13 0.54
14 0.09
15 -0.01
16 0.54
17 0.11
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.15
26 0.37
3 -0.57
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.73
6 -0.49
7 -0.57
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 2 7 12 13 15 rings
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
032E79A900000001

> <PUBCHEM_MMFF94_ENERGY>
35.7021

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18334008389271352842
10595046 47 18060413595412510895
10670039 82 18200886106177626968
10763959 59 17894907387602158716
10912923 1 18130500838986157059
11045977 3 16370728149482742944
12107183 9 16980691862908861899
12236239 1 18130784538977096103
12390115 104 18266475354691797986
12523318 42 15430329073976036593
13583140 156 16660358199161390488
13631057 29 18197489826539482991
14251764 30 12967127241912871893
14251764 75 17753624734748636556
14341114 328 18202562856481398113
14528608 73 18272646865775787100
14767858 380 18271235127558811463
14774955 27 18260829336670939212
14787075 74 18341607114410513867
14840074 17 18335140912028640933
15183329 4 16415209966126017500
15342168 16 18188209909545050054
15806764 133 14476949065649963411
17834072 33 17917704699925048299
17844677 252 18189617150641253092
19784866 140 12463579469117718182
204376 136 18334857233754812242
20567600 234 17168147887568435188
21033648 29 16950277378108087135
21033650 10 16773256023284494794
2297311 6 16056880247873451977
23559900 14 15719676424939568770
245318 6 17678756741497280324
312425 54 14056988443479575888
3472631 163 18264777734877698276
34797466 226 15769488832672899544
474 4 18335421287751783232
543368 44 18202280333865249577
6034566 193 17826249650715388764

> <PUBCHEM_SHAPE_MULTIPOLES>
405.56
15.17
2.38
1.44
3.63
0.34
-0.15
-7.52
3.06
3.42
-0.05
-1.24
-0.86
-2.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.631

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$