52894024
  -OEChem-04262416443D

 44 46  0     0  0  0  0  0  0999 V2000
    3.7020   -2.6182    1.9327 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063   -1.1627   -1.0655 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -1.1798    1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    1.2453   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -2.2825   -1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -0.1676   -0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    2.3226   -0.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -3.2909   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -2.1881   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -2.7738    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -1.1324   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    0.2383   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436    0.6271    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -2.0694    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7727    0.9426    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    1.7614    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -0.4695    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    0.7499    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    2.0613    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.4671    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.9645    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    1.4742   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    0.9790    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -0.2404    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    2.0585   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    1.8921   -2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978    1.7204   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -3.8379   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -4.0097   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -2.6621   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -1.6886   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -3.6213    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -2.1054    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640    0.6316    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    2.0871    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4835    2.6207    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356    3.3399    2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    2.4416   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.6244    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.7626   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    3.1067   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    0.8443   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    2.2036   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    2.4942   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52894024

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 0.06
11 0.2
12 0.04
13 0.23
14 0.66
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.08
20 -0.15
21 0.11
22 -0.15
23 0.07
24 -0.15
25 0.28
27 0.48
3 -0.23
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.57
6 -0.57
7 -0.56
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 2 6 11 12 13 rings
6 12 13 15 16 19 20 rings
6 17 18 21 22 23 24 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>
2

> <PUBCHEM_CONFORMER_ID>
0327194800000001

> <PUBCHEM_MMFF94_ENERGY>
59.7312

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.669

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18261112911428026946
10670039 82 18201717383542322781
10906281 52 17824269409526875684
11513181 2 17988927747152476487
12236239 1 18411136931116087801
12422481 6 18118960291704711617
12633257 1 18268983211401272027
13782708 43 14851603271525922368
14294032 229 17775007925516777335
14341114 328 18272932687533967937
14394314 77 18409732867974969489
14739800 52 17986085604705753144
14765038 42 18335708268898238196
14790565 3 18409168801081455820
14840074 17 18186243930566652220
15238133 3 17774995744218724024
15297060 5 18059585705916493538
20511986 3 18337098012693167153
20739085 24 18115031800956505468
21033648 144 18040991852005216447
21033648 29 15482663563735978921
23559900 14 17345765070420235821
3633792 109 18263626516128005493
38570 142 18261686921655451774
474 4 18337390444642899355
5048184 11 18272374135869468937
5104073 3 18042111219852085834
6328613 192 18338518655294998548
7064713 232 18200302235047499771
7288768 16 18260833713237807027
7808743 9 18272087210273395459

> <PUBCHEM_SHAPE_MULTIPOLES>
537.87
13.27
3.66
1.6
1.96
1.53
0.05
-8.84
-3.07
0.58
0.15
-0.51
-0.05
-3.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.579

> <PUBCHEM_SHAPE_VOLUME>
309.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$