208
  -OEChem-05102423063D

 29 29  0     1  0  0  0  0  0999 V2000
    3.3264   -0.1374    0.4658 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -1.3776   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    2.1454   -0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    2.2701    0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078    0.0147    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -2.4674    0.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -0.6034    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    1.3620   -0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -1.0033   -0.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -0.2750    1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    1.0300   -0.2364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0539    1.1964   -0.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2326   -0.2577   -1.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6869   -0.0803    0.5045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2344   -1.3110   -0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2694   -0.5055   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    1.0341    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    1.4907   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -0.2073   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -0.1817    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -1.3206   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    0.2893   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -1.4596   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    2.1541   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    3.0615    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395    0.1120   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -2.3233    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    1.8878   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -0.9681   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
208

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 -0.55
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 2 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
000000D000000022

> <PUBCHEM_MMFF94_ENERGY>
1.3067

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.146

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342168968872883386
11578080 2 17387111230346996172
12119455 92 17131549449269137255
12251169 10 18411417297927789480
12382932 28 18412268354213696895
12824470 246 17459465739911566003
12932764 1 17603863369557984044
13764800 53 17917990555557573408
15219456 202 17845661322102503798
15375462 189 17821729472113127410
16945 1 18339663173768544207
18175812 5 18060422421443548054
200 152 15647047149627443690
20361792 2 16515402962948655942
20528008 55 18343862203989702159
20871998 184 18201723980870838455
21650355 55 18335974337520757193
22445834 79 18041556936557254162
232386 152 18261122905975044055
23402539 116 18343577426768671135
23419403 2 17766520880701994925
23557571 272 17702961351758003295
23559900 14 18270970046488425142
27216 239 17702641355045262424
2748010 2 17905630817080843343
5902787 121 18188493613066799159
7097593 13 18044080264546329626
75552 356 18410577283929064071
90316 7 18114738222905009596

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
6.9
2
1.09
4.5
0.29
0.18
-1.03
2.2
-1.48
0
0.74
0.03
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.08

> <PUBCHEM_SHAPE_VOLUME>
169.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$