54691562
  -OEChem-05052406303D

 33 35  0     0  0  0  0  0  0999 V2000
    3.9925    3.5493   -0.9653 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -1.7642    0.9270 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -3.6788   -0.6164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    0.6216    2.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    3.5284   -1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -2.9953    0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    1.3054   -1.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -1.0584   -1.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -1.2730   -0.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -0.1289    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.0498   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.9201    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -2.0818   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    2.1417    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    2.3948   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -3.3151   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -0.2700   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -2.5188   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    0.9324   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -0.4853    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.9198   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.5019    1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    1.7045    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    1.4082   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815    2.9938    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -2.7940   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   -4.2551   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -1.0304   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    1.0974   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -1.3873    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.3356    2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    2.4634    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048    1.4403    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691562

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
20
103
282
123
204
55
229
263
275
5
56
124
73
96
274
167
210
47
121
172
173
94
268
116
70
241
29
266
264
22
60
252
278
113
233
102
163
270
151
125
84
271
82
112
145
153
246
99
258
87
2
86
216
176
130
201
66
136
238
272
89
18
193
257
144
69
284
174
1
222
15
90
26
105
67
148
107
277
79
262
225
7
156
80
208
235
243
138
165
24
85
50
3
117
71
135
157
149
221
63
19
78
281
91
134
122
95
59
13
68
247
224
217
31
111
232
44
40
269
93
127
254
43
214
49
57
206
28
54
30
109
114
160
256
64
155
39
88
23
273
195
150
137
249
75
65
76
230
159
35
261
38
4
250
213
169
211
72
143
240
97
180
133
120
52
209
253
189
223
219
259
190
242
231
131
139
220
106
283
177
27
8
108
215
51
187
119
179
33
175
10
101
46
280
37
248
199
32
74
41
161
21
236
198
98
16
129
118
267
9
207
178
25
183
158
147
196
171
186
212
48
170
251
182
226
185
11
142
260
228
184
81
279
17
36
255
62
34
132
126
146
202
140
162
110
141
152
104
115
128
83
100
227
14
12
164
61
203
194
42
45
265
166
58
192
154
276
205
188
92
200
245
237
218
53
197
234
244
168
239
191
77
181

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.01
11 0.29
12 0.12
13 0.43
14 -0.14
15 0.62
16 0.29
17 0.12
18 0.57
19 -0.15
2 -0.08
20 -0.15
21 0.11
22 -0.15
23 -0.15
24 0.37
25 0.15
28 0.37
29 0.15
3 -0.29
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 donor
5 2 8 10 11 13 rings
6 17 19 20 21 22 23 rings
6 7 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
27

> <PUBCHEM_CONFORMER_ID>
034286EA00000006

> <PUBCHEM_MMFF94_ENERGY>
50.7086

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 17475508852086710288
10165383 225 18199493032817062410
10670039 82 18195815287409619932
10871710 139 18050570943187459799
12100795 323 18334854983049745629
12173636 292 18273213118806991791
12633257 1 18114453470862340856
12788726 201 17762614388708115822
128993 33 18342461438981787006
12978246 48 18409162246871918792
13583140 156 17313646188584682008
14950920 106 17386276705558717168
151778 21 18341061713377232168
18785283 64 18196385714463123603
19930381 70 18269553836952206233
20567600 299 17406257846538678509
20621476 13 17905596710028757620
21475661 188 17902787462504867813
21860390 5 17552631452946313287
21864079 5 18337389447999353708
22749437 52 18341036437552587432
23559900 14 18047202860388993285
3610482 184 17536335957259971324
469060 322 17905612455416009331
49207404 50 18264784172637678339
5048184 11 18341051899529844008
5252454 2 18273220810919352480
5939293 188 17905882574630726358
6287921 2 18261690241280004804
7097593 13 17823680998231896498
7808743 9 18125448750628802896

> <PUBCHEM_SHAPE_MULTIPOLES>
454.42
8.47
4.88
1.56
5.01
0.89
-0.46
-7.08
-2.89
-1.23
1.9
0.14
-0.26
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.162

> <PUBCHEM_SHAPE_VOLUME>
264

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$