5233577
  -OEChem-06042102443D

 34 34  0     1  0  0  0  0  0999 V2000
   -3.2198    2.5298   -0.7560 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.8129   -1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -2.0833    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -2.4384   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    1.2387    0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -0.7458    0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -0.2237    0.5188 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7106   -0.6810    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.6072   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.6246    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -0.6306   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -1.1037   -0.4995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8903    0.1393   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.0988    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -1.9516    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    3.4327    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -0.6121    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116   -1.2079    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.3501   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.8738   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    0.5227   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    2.6494    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    1.5405    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    1.6184    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -1.7452   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -0.5455    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.1892   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.6688   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    1.4597    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    0.5961    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.6139    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    4.3574    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926    2.8338    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    3.6907    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5233577

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 0.27
11 0.57
12 0.36
14 0.23
15 0.66
16 0.23
2 -0.57
24 0.36
26 0.37
3 -0.65
31 0.5
4 -0.57
5 -0.9
6 -0.73
7 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 15 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
004FDBA900000001

> <PUBCHEM_MMFF94_ENERGY>
21.9818

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18117557546996675474
10608611 8 18341044198764141596
122479 349 18341329989956267965
12500047 106 18334572400218898382
12532896 13 18264490590216829311
12633257 1 18043231471613033570
12932764 1 17773872172437661590
13464514 151 18199468749330459910
13764800 53 18410015433466165057
14123255 52 18192990418351481941
14289901 80 18262796414628903330
15279308 16 18343299283985137454
15806764 133 18059033747185348156
1741750 31 18339637837329287897
17834072 32 18340486664474992768
20304884 271 18342733001042408521
20510252 161 18335414729252586187
20645477 56 18410017598182403869
20645477 70 17203052889863547318
21524375 3 18193550074164778997
22182937 141 18413389813288262713
2306618 200 18060142076085551323
23402539 116 18266166421878777727
23500284 214 18338800013832656513
23503958 25 18200024196213918320
23557571 272 18337675333622666775
23558518 356 18333454231332718967
25 1 18127124165499003653
5104073 3 18261944207539661664
6049 1 18129963237792404438
633830 44 17841148849500370397
81228 2 18187094974668887519

> <PUBCHEM_SHAPE_MULTIPOLES>
305.55
8.08
3.18
1.11
4.26
0.8
-0.03
5.45
0.48
-4.75
0.86
-0.31
-0.17
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.464

> <PUBCHEM_SHAPE_VOLUME>
188.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
