53896292
  -OEChem-04252407503D

 26 25  0     1  0  0  0  0  0999 V2000
    0.8416    2.6482    0.1266 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -1.0536   -2.0979 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    0.3211    1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -1.7521    0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.4799   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    0.0494   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -0.3793    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    0.8451   -0.6842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1890    0.0328   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.1983   -0.6043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2702   -0.8415    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -0.5483    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    1.5249   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    0.4285   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.0849    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -1.0063   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.2858    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -1.4342    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    1.0503   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463   -0.0428   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    1.0799    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.9293   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -0.7665    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284   -1.8918    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575   -0.5285    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -0.1368    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  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>
53896292

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
79
128
57
126
42
97
160
35
28
135
84
14
200
150
168
27
148
162
2
170
165
190
83
140
103
16
29
56
116
95
185
60
149
59
163
101
119
188
25
77
69
117
114
100
9
186
94
44
71
196
187
192
171
80
151
191
5
88
139
75
198
179
172
130
159
13
76
91
184
33
141
67
177
174
78
195
176
197
18
173
110
23
74
157
8
105
107
146
3
48
112
113
43
180
54
58
61
138
11
104
108
181
96
40
125
123
182
109
167
137
142
134
22
194
49
143
21
31
6
156
106
62
122
55
98
50
189
10
183
175
199
136
7
47
153
121
24
82
87
111
70
20
102
115
26
68
66
118
34
15
36
92
158
86
99
45
4
178
51
132
90
161
131
46
166
38
129
85
169
164
147
120
193
144
89
41
127
155
19
30
32
65
63
52
133
53
12
93
73
39
124
154
17
81
145
72
152
37
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
10 0.29
12 0.66
2 -0.23
26 0.5
3 -0.65
4 -0.57
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0336646400000001

> <PUBCHEM_MMFF94_ENERGY>
11.8732

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 14996293556381854327
12616999 72 17531539736139290710
12932764 1 18114463461262245869
13675066 3 17632301164332297703
14251717 144 17967529065175119747
14252887 29 18201725041532366934
14344429 50 18335703883404053276
177051 138 18186799162795839779
20339313 130 18271815630917360285
20369508 70 18261388979441487621
20559304 39 18059583524194718305
20645477 70 18341056328010118799
20671657 53 18335703827975712049
20711985 344 17979657648875741996
20871998 22 18271812267878625588
21524375 3 17476354375716034980
21730867 7 16559033787445949302
2255824 54 18188496911691334117
522135 26 15574712500055005375
7364860 26 18129669732428038316
81228 2 17981888544851910996
81539 233 18045783648186013628

> <PUBCHEM_SHAPE_MULTIPOLES>
247.1
7.9
1.88
1.41
13.51
1.23
-0.01
-3.46
-1.18
-1.54
0.35
-1.68
-0.47
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.711

> <PUBCHEM_SHAPE_VOLUME>
165.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$