53437091
  -OEChem-04242416093D

 26 25  0     1  0  0  0  0  0999 V2000
    2.8750   -2.0387    0.2180 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -1.9025    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -0.1602   -1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    0.7230    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    1.3743   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    0.6320   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    1.5864    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -0.1026    0.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3425    0.2989    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    0.1709   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -0.5815   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    1.2937    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.2815    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    0.7847   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788    2.3577   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.6568   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    0.1528   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    2.1430   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    2.2225    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    0.1677    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    0.5477    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -0.2706    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -0.1331   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360   -0.3708    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.2385   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -2.4641   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  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 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53437091

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
254
16
358
286
74
307
108
8
282
14
309
276
6
48
315
33
32
345
272
274
302
306
172
250
277
118
198
9
284
318
72
43
303
96
135
30
253
10
294
252
109
353
41
255
293
100
350
364
7
166
308
343
223
98
312
37
267
317
342
324
66
314
311
139
151
210
270
367
328
31
24
70
193
336
49
154
157
316
266
140
331
35
321
150
305
58
288
106
204
202
112
248
341
67
338
322
220
260
279
186
228
121
330
273
181
107
297
1
194
95
78
265
57
363
310
262
65
368
68
346
196
268
360
4
163
155
333
80
156
369
229
94
251
144
280
153
291
51
26
84
325
334
199
365
2
271
79
354
5
124
300
207
244
214
86
29
169
327
351
73
240
114
362
209
132
283
44
320
173
131
13
178
264
129
259
27
127
289
102
269
76
292
197
359
298
59
247
235
42
52
347
113
201
47
28
249
60
71
146
125
103
296
162
192
233
211
319
142
355
184
226
56
206
285
18
243
161
116
34
361
19
281
89
301
88
180
160
175
50
275
168
278
110
329
188
45
290
15
46
366
304
36
61
165
231
208
203
340
237
87
39
256
323
246
348
137
136
85
261
287
191
339
245
167
179
128
332
138
38
75
147
122
195
221
239
143
141
120
356
115
54
170
119
263
230
164
185
187
257
212
219
11
222
349
357
241
344
77
20
218
55
93
117
92
174
234
40
216
337
158
83
183
90
22
352
81
313
227
97
63
99
295
17
53
232
213
189
152
148
171
326
104
101
134
23
200
111
21
133
299
159
91
177
145
149
215
335
12
176
25
126
82
69
182
225
190
242
217
258
64
224
238
105
123
62
205
236
130

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
11 0.66
2 -0.65
26 0.5
3 -0.57
8 0.23
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
032F62A300000003

> <PUBCHEM_MMFF94_ENERGY>
6.6478

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.451

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18270968946918839824
14251705 54 18047478004152133499
18342897 69 18271246006558316000
19107657 46 18411140246704402038
20201158 50 18334295370470139514
20211469 26 18060697303682479837
20281407 28 18411980256444908192
20281475 54 18410296895600197872
20645477 70 18262232201649271758
20653085 51 8430313567011066932
20828058 19 18343013389687526053
22485316 2 18411980235028132888
23402539 116 17022620862918863372
3248919 1 17603879875017361472
58051976 378 18410014334487267932
581208 293 18334576824520386498
58999712 31 18411700971859398354
9882013 296 17346875667643419500

> <PUBCHEM_SHAPE_MULTIPOLES>
220.58
7.68
1.88
0.89
3.24
0.86
0.03
2.14
0.82
-0.09
-0.12
-0.43
-0.03
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.045

> <PUBCHEM_SHAPE_VOLUME>
145.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$