9910767
  -OEChem-06042102473D

 53 56  0     1  0  0  0  0  0999 V2000
   -3.3267   -0.0136    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -0.9183   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5712    1.7300   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405    2.6205    1.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    0.9114   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678    0.4693    3.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0522   -0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -4.3478    0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -3.8363    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932    3.4521   -0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229    1.6701   -0.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2567    1.4437    0.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4865    0.5359   -1.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8594    1.1156    1.2850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1455    0.2361   -0.8014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8869    0.7708    2.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.3479   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -0.3158    0.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5519   -1.7455    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -0.9378   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -2.2322   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -0.5023   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -2.7062    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -2.6317   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -3.0801    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    0.6916    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    1.5996    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    0.7101   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    2.5271    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    1.6377   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932    2.5463   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    2.6383   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576    0.6321    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -0.3634   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    1.9640    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    1.0880   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569    1.6050    3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -0.1093    2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0145    2.4499   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1209    3.3445    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    1.7103   -2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -0.1717    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -1.9433    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -1.9540   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.4936   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -3.2785   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469   -0.2676    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    1.5972    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    0.0187   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -4.7638    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    3.2324    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    1.6440   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804    3.3229   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 12  1  0  0  0  0
  4 40  1  0  0  0  0
  5 13  1  0  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 47  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 25  1  0  0  0  0
  8 50  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9910767

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.08
18 0.42
19 0.06
2 -0.36
20 0.08
21 0.09
22 -0.15
23 0.42
24 -0.15
25 0.08
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
39 0.4
4 -0.68
40 0.4
41 0.4
45 0.15
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.15
52 0.15
53 0.45
6 -0.68
7 -0.36
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
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 7 acceptor
1 8 donor
1 9 acceptor
6 1 11 12 13 14 15 rings
6 17 20 21 22 24 25 rings
6 26 27 28 29 30 31 rings
6 7 18 19 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
18

> <PUBCHEM_CONFORMER_ID>
009739EF00000003

> <PUBCHEM_MMFF94_ENERGY>
99.0049

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 15864350194918111470
10670039 82 16702307810440494673
11112241 14 18114183004340562017
11621639 183 16661193750853302436
12390115 104 18338521957882093758
12422481 6 17240756290278037222
12655364 74 15801626656396365436
13540713 5 18265308729816170070
13583140 156 15575260104000737806
13878862 14 18118662366765945980
13885169 86 18336270149278410316
14251764 75 18411702079786608021
14790565 3 18408884057771750748
14840074 17 18411142428579885253
14848178 5 10809341174155260304
14848178 96 18412819205592223078
14849402 71 18265613178783534250
14931854 50 17489584558962898977
14950920 106 15068616141101326796
15183329 4 16200160893507244268
15274700 21 18197222662393640747
15320294 125 13045950088463616713
15513586 35 17027422618485450036
17913733 40 18260834782378318414
21033648 29 17386282074642422181
21033650 10 15769783428949110491
21133410 62 18272104785585630817
22122407 14 18124323701283942305
23559900 14 16444768029630957735
23845131 108 18333449846029068675
249057 25 17774151297729709739
2748736 6 18411692210353286108
283562 15 18120928662353789255
2838139 119 17917988391120987160
312425 54 14129324166487837708
3178227 256 18115589219747151298
38570 142 18200890512475806550
4258327 124 18116715312236075277
437795 70 16702032993132929416
469060 322 18043258027427875891
474 4 18341608158072203483
5080951 261 8573617225654169838
5104073 3 18186512229158822194
57724786 102 18339645516641116439
5937810 71 17978526540123986452
6034566 193 18262243338462150908
6058803 2 18127105534401106679
633830 44 18201721695790176431
636775 72 17907573980909758392
6608658 132 17489588927013237017
6697151 62 17248895781237709735
6712543 237 15357688695562132817
7288768 16 18261115200719546547
7970288 3 9439403536067688332

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
16.24
4.21
1.98
4.53
3.24
-0.75
-21.32
1.48
3.86
-0.92
-3.23
-0.93
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1263.131

> <PUBCHEM_SHAPE_VOLUME>
311.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
