54788908
  -OEChem-05052419503D

 44 45  0     0  0  0  0  0  0999 V2000
   -5.7166    1.2043   -2.8662 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    1.1263    0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871   -0.7770    2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -0.0064    1.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    0.3407   -0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.3663   -0.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -1.1515    0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236    2.2840    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.0838    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.0291    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    3.3914    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6320   -0.3701   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -2.2607   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -0.7440    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -0.3798   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    4.6562   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -1.6019   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -2.5471   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -0.7033    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -0.6184   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944   -0.4722    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    0.2045   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368    0.1279   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732    0.4534   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    0.3228    2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    2.0647   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    2.5968    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    3.0461    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.6070    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    0.3524    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -3.0330   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    5.0384   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    4.4707   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    5.4353   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580   -1.8263   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -3.5086   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -1.1403    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -1.9564   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -0.3726   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.4373   -2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -1.4516    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    0.5744    3.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308    1.2000    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    0.0419    3.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54788908

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 0.09
12 -0.15
13 -0.15
14 0.54
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.05
21 0.09
22 -0.15
23 0.54
24 0.12
25 0.28
3 -0.36
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.57
40 0.15
41 0.4
5 -0.57
6 -0.41
7 -0.52
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 15 19 21 22 23 24 rings
6 9 10 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0344032C00000003

> <PUBCHEM_MMFF94_ENERGY>
75.2462

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.282

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16950281819605528341
10763959 59 18409443661655517716
11545043 162 17749112175217267507
12236239 1 16845291609842003906
12403259 415 18040435494625978535
12616971 3 17775291551258798827
13631057 29 15575010493834847675
14251764 75 17979644759927397448
14556957 393 17418085513059308921
15021287 119 18201166442486201418
15081414 286 18336830891935178276
15183329 4 15698281109805148147
15348495 7 18260837037289091699
15419008 47 18041000605275199492
15483637 11 18123469376322869420
16988056 13 18409160027033431100
1768 85 18264774426898402296
17844677 252 18412266103729864277
21033648 29 17894904144179169757
21315759 40 17418085516894665191
21365058 113 18339375063257467244
21792961 116 18189621554164919086
22122407 14 18341621386961950265
221357 26 18339916022698751332
2303208 19 18041290880286763474
23081809 10 17132111329623116902
23522609 53 17059795380533205408
23559900 14 18411132537343685314
3004659 81 17203890739220081414
397830 11 18115879666582963171
57724786 102 18342749536666310049
58902169 19 17916851466064595909
90127 26 18186795877209025439

> <PUBCHEM_SHAPE_MULTIPOLES>
486.99
18
3.2
2.03
8.32
5.04
-0.38
0.52
1.88
-8.11
0.4
5.4
0.3
2.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.481

> <PUBCHEM_SHAPE_VOLUME>
282.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$