54403752
  -OEChem-04182422193D

 26 25  0     0  0  0  0  0  0999 V2000
   -3.4651   -1.3020   -1.1146 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -1.1466    1.8611 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    1.5496   -1.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    1.6584    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.5422   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -0.2235    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    0.1441    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -0.8577   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -0.2193   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -0.5292    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595    0.4887    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    0.9796    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.2375   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -1.6286   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.5679    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.8654    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -0.1521    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.2311    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -0.5550   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -1.9476   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -1.3028   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    0.0554   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    1.5758    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    0.2136   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396    0.2127    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    2.5211   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54403752

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
151
86
10
147
115
21
134
32
18
59
149
108
72
34
97
136
38
130
39
131
103
143
71
89
29
75
17
73
109
121
8
146
140
4
107
74
5
98
138
100
43
142
15
133
80
35
54
25
141
110
104
3
114
125
11
144
153
128
101
81
36
44
119
68
76
152
83
127
19
55
12
52
111
66
95
2
124
150
57
122
50
37
117
113
118
6
129
106
91
46
51
9
20
93
64
27
105
82
13
102
85
16
26
126
123
7
94
148
67
79
22
31
99
69
41
62
88
53
58
87
23
92
84
78
145
70
132
49
116
14
28
137
139
56
65
135
77
45
112
63
42
30
120
24
48
96
90
60
33
40
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
10 0.52
12 0.66
2 -0.23
26 0.5
3 -0.65
4 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 11 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 acceptor
3 1 2 10 hydrophobe
3 3 4 12 anion
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
033E22A800000001

> <PUBCHEM_MMFF94_ENERGY>
13.0636

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.984

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335415738380152668
10680689 15 18343591754510765758
12916754 54 17846215626197048010
12932764 1 18202285801263684810
13024252 1 17967253100862677203
17802600 8 18338228362407395012
18186145 218 17274833449994761926
187816 3 17894901967332675919
190213 19 17675925413271889614
1986462 14 18201720648049783798
200 152 18341324582824609519
20279233 1 13407070371332345450
20300324 65 18342734143498090366
20645477 56 18131356271653522977
20645477 70 17917153797977937190
2306618 200 17561087990354677915
23380061 127 18131347518388744102
23402539 116 18335415807432010207
23557571 272 17847066596541210332
27216 239 18412833468825406433
3248919 1 17894639149134697414
90127 26 18411990165620008936

> <PUBCHEM_SHAPE_MULTIPOLES>
247.1
9.24
1.44
1.34
15.92
0.5
0.38
0.13
-0.37
-1.72
0.09
-1.53
-0.31
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.091

> <PUBCHEM_SHAPE_VOLUME>
164.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$