52564377
  -OEChem-05072422053D

 48 50  0     0  0  0  0  0  0999 V2000
    6.6260    3.0968    1.3007 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -1.8811   -0.3479 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    0.1968    0.9943 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -1.6307    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -2.4344   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -2.5458    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -1.5762   -0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.2655   -0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -0.4295    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.1284   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -0.9585    1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -1.0199   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.8506    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -0.6527    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.2270   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    1.4061   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    0.0760   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.8169   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -1.2123    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590    1.1817   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    2.5791    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    1.9801   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.7808    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2226   -1.3948    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    0.9994    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0728   -0.2890    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    3.8518   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.6352    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -0.7274   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -2.1906   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -0.4048    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -2.0125    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -1.5825   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.0304   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.2050    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -1.2942    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    1.6242   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.1798   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    0.7528   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -2.1036   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974    2.2027   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    2.3965    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    2.9106   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6379   -2.3980    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035    1.8600    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1489   -0.4311    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    4.1036   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    4.6635    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  2  0  0  0  0
 20 41  1  0  0  0  0
 21 27  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52564377

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
66
62
50
118
40
78
18
113
49
101
107
77
58
79
123
57
112
37
98
36
71
85
130
87
20
88
27
12
32
60
89
96
90
11
114
105
99
35
46
106
91
121
83
128
21
108
95
55
131
13
93
5
129
19
8
120
9
30
82
127
24
44
75
47
97
33
52
115
125
111
74
126
41
70
23
59
119
42
67
72
43
45
92
15
73
26
10
16
63
69
100
124
84
28
56
25
39
14
76
29
17
22
110
61
102
65
132
51
48
1
94
6
31
64
81
103
7
109
80
122
116
117
68
54
34
38
104
4
53
2
86

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.06
12 0.36
13 0.36
14 0.57
15 -0.02
16 0.44
17 0.12
18 -0.15
19 -0.15
2 1.5
20 -0.15
21 -0.29
22 -0.15
23 0.1
24 -0.15
25 -0.15
26 -0.15
27 -0.3
3 -0.08
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.65
6 -0.65
7 -0.85
8 -0.48
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 27 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 3 15 18 22 23 rings
6 17 19 20 24 25 26 rings
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0322119900000003

> <PUBCHEM_MMFF94_ENERGY>
70.5864

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18130508638799500296
10692045 39 8070036583769789589
12166972 35 17386011641324996637
12236239 1 17676211226334588591
12516196 113 18409451401761253295
12633257 1 16515960484844149464
13533116 47 17894912871817031170
13911987 19 17131837589850630455
14251764 38 18336549318184541916
14461889 52 18115028622670696642
14739800 52 18261660528970642352
14840074 17 13254800135683865785
15419008 145 18189320305047884712
15537594 2 13542466444910941908
15961568 22 18408044022140271068
17844677 252 18265901267450204674
1813 80 14764341613603537018
20157964 124 18411984659076634238
20511986 3 17822281367554055679
21315763 129 18337107839989419902
21315764 268 18261388897789746900
21521721 280 18272658956615589107
21641784 216 16917080927094752937
23352939 185 18273501169574208353
23402539 116 18261674775572354495
23522609 53 16844751784282064371
23559900 14 18041011617909150806
23569914 2 17687131596564228845
24771750 20 17683537491137950413
34797466 226 18059863856461877439
4072396 5 14634866457348640410
4112364 45 17916284170353240264
4325135 7 18411138043327877751
4340502 62 18040713684343338474
46194498 28 18059018276771092702
5104073 3 18334019354465337003

> <PUBCHEM_SHAPE_MULTIPOLES>
541.72
18.27
3.29
1.25
6.43
2.32
0.02
6.36
-2.07
-2.96
0.1
-1.5
-0.21
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1100

> <PUBCHEM_SHAPE_VOLUME>
317.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$