3034468
  -OEChem-10101915273D

 34 33  0     0  0  0  0  0  0999 V2000
    4.2068   -0.7521   -0.4471 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    1.7052    0.8535 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    1.9195   -0.4637 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    1.2540    2.0787 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -0.5241    1.9724 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -0.4639   -1.6418 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    0.9942   -1.7245 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -1.0387    1.8899 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -1.5890    0.0403 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.5720   -1.5545 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -1.8701    0.2878 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    1.2900    0.7337 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    0.7644   -1.1474 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -1.6574    0.6537 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.0123    1.5725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    0.7564    0.5226 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    1.5987   -0.5937 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380   -0.0444   -1.4384 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -1.7818   -1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667   -1.1183    0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748    0.3688   -1.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    0.9877    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    0.2926    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.1435   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -0.5233    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -0.9288   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    0.2340   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -0.5202    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    0.4470   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469    1.6404   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    0.4571   -2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    2.3875   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701    2.0066   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    1.5074    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 29  1  0  0  0  0
 18 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034468

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
496
417
232
498
183
205
439
270
156
165
502
306
440
115
73
397
299
129
19
235
508
186
389
412
268
131
331
195
194
113
169
128
91
75
479
366
292
404
355
117
191
447
494
125
57
339
392
28
78
278
112
374
446
98
31
400
262
287
166
201
127
318
29
492
173
504
294
256
258
295
216
84
92
467
25
453
309
71
310
230
506
123
482
329
279
40
8
503
134
421
301
340
162
226
363
261
190
302
390
255
386
90
79
155
483
336
141
319
225
16
204
99
176
184
118
388
48
41
367
76
448
52
477
470
24
9
253
108
182
39
130
369
68
87
303
7
44
396
385
14
5
415
23
46
21
111
473
42
387
208
30
50
17
10
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.33
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.34
18 -0.34
19 -0.65
2 -0.34
20 -0.65
21 -0.91
22 0.68
23 0.68
24 0.68
25 0.68
26 0.68
27 0.79
28 0.68
29 1.02
3 -0.34
30 0.36
31 0.42
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 19 acceptor
1 20 acceptor
1 21 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
002E4D6400000001

> <PUBCHEM_MMFF94_ENERGY>
19.297

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.241

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16415482648998744238
10863032 1 18040712537481127067
10948715 1 17895473626904390145
12011746 2 16917071031859230485
121448 382 15140965100998263160
12236239 1 18113338592015789133
12403260 363 11815891271615099387
12553582 1 17203892963838651374
12633257 1 15195293044537641139
12788726 201 18272090435720300496
128620 24 17967813868888160364
13224815 77 15936406728125491092
14115302 16 18342459252764201700
14223421 5 16983753324144745091
14787075 74 14634881863485585967
15788980 27 18202001027414233790
16752209 62 18130218242890885977
16945 1 17632855322150171123
17349148 13 10735876183690247426
18186145 218 16950558908845402356
192875 21 11600002167543242803
19862831 5 18113337488024571250
200 152 18113056021674575666
23175994 123 17561085799800160705
23402539 116 15574711421764987174
23559900 14 17417805184294800816
296302 2 16950282909788476747
3004659 81 18271529698371251606
34934 24 16950554472460735853
474 4 17022910081415712372
5104073 3 17676205771304058808
633830 44 17530964704764229430

> <PUBCHEM_SHAPE_MULTIPOLES>
480.86
10.1
1.69
1.62
3.15
0
0.23
0.72
-2.28
0.41
-0.08
0.06
-0.09
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.083

> <PUBCHEM_SHAPE_VOLUME>
268.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$