132862
  -OEChem-06042102383D

 29 28  0     1  0  0  0  0  0999 V2000
    3.3073   -0.6190    1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.4559   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.4142   -0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    0.8946   -1.5481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -1.4186   -0.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    0.5823    0.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    1.1933    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    0.1928   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    0.8524   -0.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9050    0.5456    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -0.5238    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.3623   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    0.5329    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    2.1958   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    1.2463    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -0.8182    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.1591   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    1.5803    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.5667    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585    1.5461   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -1.1807   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    1.7982   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    0.1972   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -1.5088    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258   -2.1098   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -1.5452   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7342    0.6089   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549    1.3849    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506   -0.3772    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132862

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
177
49
360
63
11
341
96
399
217
363
30
357
59
161
367
287
373
192
237
254
376
97
372
283
50
140
108
277
292
324
162
279
19
379
211
375
362
200
51
336
265
236
60
328
128
184
369
123
210
272
224
340
163
133
325
270
387
259
124
323
164
386
21
295
377
7
359
246
54
303
242
274
160
350
393
100
173
33
143
244
269
84
190
25
371
260
107
24
223
361
52
366
130
180
35
301
398
38
383
233
382
101
309
314
353
385
43
312
300
243
205
288
186
368
253
137
10
27
248
286
165
189
131
261
317
9
119
391
285
231
181
12
278
74
352
8
294
154
193
334
88
291
320
155
92
228
171
76
394
5
93
358
345
258
153
397
344
40
316
273
146
297
32
245
213
167
282
125
199
14
139
80
58
148
396
252
34
322
332
293
212
206
263
196
251
241
94
82
145
17
197
103
209
380
89
18
351
284
222
65
381
102
218
29
182
86
331
276
112
98
23
179
239
227
226
20
304
152
249
194
149
22
229
202
127
6
337
378
172
39
166
364
219
169
150
355
207
208
400
306
275
66
390
71
250
114
83
13
55
195
129
267
3
75
335
46
342
268
141
48
87
116
57
45
203
70
135
298
349
216
16
78
370
262
73
338
326
240
310
42
37
81
2
90
31
176
389
315
290
238
134
388
144
122
85
56
307
118
168
77
266
121
61
157
67
117
232
204
220
235
333
264
395
356
178
15
313
159
44
170
28
308
26
53
104
62
296
321
175
348
136
198
289
147
234
105
69
201
106
215
346
47
142
330
281
319
214
183
174
187
99
339
158
79
256
95
247
299
384
64
41
132
318
72
188
257
280
327
255
156
115
191
225
271
343
354
36
151
4
68
120
185
230
374
113
111
138
109
221
392
311
91
110
365
126
329
305
302
347

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.37
11 0.66
12 0.55
13 0.25
2 -0.57
21 0.4
22 0.36
23 0.36
24 0.5
25 0.4
26 0.4
3 -0.82
4 -0.99
5 -0.85
6 -0.7
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 donor
3 1 2 11 anion
4 3 5 6 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000206FE00000001

> <PUBCHEM_MMFF94_ENERGY>
19.3968

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
13675066 3 16702022002147380029
13760787 5 18113335332045849989
14252887 29 18409162191453438898
177051 138 18342735217514266302
18186145 218 17385722512679504155
20281475 54 18411697711994843727
20645477 70 17603588512957292482
22169311 21 15482673498105870477
22485316 2 18272650172942880925
23402539 116 17560795512479194205
23559900 14 16916798391567119900
300161 21 18409725192366498069
42 15 18201718435761817971
4990 188 13912600533200457032
522135 26 17675926490897152800
5374978 207 16128657435653513019
573450 72 18272645758191241387
6430166 295 18202003192700438145

> <PUBCHEM_SHAPE_MULTIPOLES>
235.87
10.4
1.22
1.07
7.9
0.21
0.1
1.08
1.07
-0.29
-0.12
-0.94
0.02
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.47

> <PUBCHEM_SHAPE_VOLUME>
146.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
