8853
  -OEChem-10111922233D

 57 56  0     0  0  0  0  0  0999 V2000
    0.0666    2.0458    0.4431 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.5453   -1.1565 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    1.0002    0.0933 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -1.0927    0.5363 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -2.1338   -0.1450 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    1.2495    0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    1.0565    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -0.0142   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -0.4956   -0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    2.4642    2.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    3.6693   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.8631   -1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    1.8231   -2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    2.3697   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.2895    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -0.6815    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -2.8575    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -1.0163    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -3.1361   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -2.5321    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -2.6900   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.5496    2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    3.0428    2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    3.0558    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    4.2354   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    3.4864   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    4.2848   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -0.5041   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -1.6437   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -1.3068   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    2.6941   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    2.1582   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    1.3963   -3.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.2880   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    3.3536   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.3046   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415    1.1524    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    2.3065    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    0.5876    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -0.7572    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    0.3371    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201   -1.3716    3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -3.1242   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -2.9731    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010   -3.5605    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -1.7179    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -0.0095    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956   -1.2732   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -4.2064   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -2.9520   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   -2.8625   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983   -2.2069    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -2.0273    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -3.6091    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -3.7476    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -2.1099    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -2.5588   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8853

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
128
254
479
101
471
106
231
332
293
550
266
422
239
533
9
553
314
338
117
527
423
470
487
51
315
447
18
405
456
432
94
2
466
560
476
38
149
454
14
68
396
42
540
147
19
424
103
3
401
87
472
107
32
535
440
110
355
538
305
130
475
37
327
52
345
478
522
74
385
89
200
534
247
196
67
80
451
79
322
8
521
329
297
354
102
173
28
427
498
259
419
288
333
17
284
13
536
291
450
36
509
492
162
26
499
303
310
416
6
458
16
352
151
320
542
554
138
294
83
304
379
124
530
411
532
270
337
31
559
5
348
434
437
312
160
523
335
283
235
444
44
461
548
313
460
339
220
12
551
462
481
282
280
331
491
340
465
386
57
415
439
63
344
457
515
296
343
497
496
346
370
506
402
55
225
445
504
179
408
76
505
342
507
46
59
407
40
1
34
474
20
377
242
357
25
449
384
188
420
4
104
323
429
82
169
306
48
430
510
167
426
358
230
514
428
452
187
253
433
364
226
201
116
248
529
556
237
136
387
75
23
212
99
65
11
453
71
143
56
146
93
126
125
359
171
97
105
122
7
363
216
66
35
191
84
210
172
298
49
300
81
69
190
91
77
260
27
112
29
127
21
109
111
134

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.76
10 -0.08
11 -0.08
12 -0.08
13 -0.08
14 -0.08
15 -0.08
16 -0.08
17 -0.08
18 -0.08
19 -0.08
2 0.76
20 -0.08
21 -0.08
3 0.76
4 0.54
5 0.54
6 -0.59
7 -0.59
8 -0.59
9 -0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000229500000080

> <PUBCHEM_MMFF94_ENERGY>
-2.6316

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 12 18335976494000632328
11595378 159 16558753399227918243
12422481 6 17630339540735133217
12553582 1 17847053372722151276
12633257 1 18342469114500399371
13135754 10 17485667960836080260
13402501 40 18334295409183205379
13533116 47 18272373126858317443
13583140 156 17558268993503309905
14251740 57 18272655640521093054
14251751 18 17895746301599041906
14251757 17 18040427759432011994
14790565 3 17761783161943621780
14863182 85 18339357574166409476
15422964 175 18410851074988112877
15537594 2 18202004381941915580
1813 80 16950565523622682839
20775530 9 18336262362344102742
212916 134 14045747015121838125
21315759 227 18190451663182894462
22907989 373 15069494564596986752
23557571 272 17385715920110868853
23559900 14 18264195933954020724
23598288 3 17773322235734305705
345986 75 17846786191222496449
3737641 26 18337685190414121399
5486654 36 17842281359313758904

> <PUBCHEM_SHAPE_MULTIPOLES>
499.76
10.88
4.32
2.11
6.7
0.17
0.18
8.28
1.69
-3.59
-0.2
0.59
-0.58
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.572

> <PUBCHEM_SHAPE_VOLUME>
334.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$