5363291
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.8390    0.9791   -0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    0.4715    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -2.0094    0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    1.7701    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    2.1372    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284    1.1743   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -0.9937    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -0.0567   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -2.3118    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    0.2686    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -0.8803   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -0.5488   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    1.0996    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    2.6760    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    2.8653   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    2.6099    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    1.7886   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -1.2037    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.5412    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.3894   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -2.9799    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -2.8189   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -2.1581   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -0.1866   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    0.2077   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -1.4475   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363291

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
162
16
23
240
485
357
641
5
521
47
24
211
346
506
444
253
452
690
309
448
64
527
652
37
726
327
89
714
21
560
230
594
127
107
35
36
18
10
572
25
644
33
81
209
88
328
530
280
524
484
122
423
92
4
651
140
650
294
492
331
298
512
96
234
9
686
34
49
426
145
6
461
396
666
417
22
432
538
451
3
388
671
665
456
7
582
216
210
595
282
129
299
139
383
266
1
72
45
333
514
469
13
663
237
445
67
552
71
187
61
14
268
228
375
302
19
715
11
599
371
166
124
435
329
374
270
657
568

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.72
11 0.51
12 0.06
17 0.15
2 -0.57
20 0.15
3 -0.57
4 0.14
5 0.28
6 -0.29
7 0.14
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051D65B00000010

>  <PUBCHEM_MMFF94_ENERGY>
10.2517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18335140865100154191
14251711 518 18339910597802186975
14251717 144 17907290306476775391
15276787 5 16343162254681295579
17990270 104 18264484164745229361
19766037 51 18264222450871077127
20201158 50 18336253648113674827
20645476 183 17534341141764424221
20645477 70 17830726918262426343
20711983 138 18271802376637442921
20724930 14 17977944910481120171
20871999 31 18261395507760291869
4416823 128 18337679731948752495
528716 315 18263379026620540772
66348 1 18267296539274316291

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
5.13
2.41
1.08
0.37
0.19
0.1
3.26
-0.94
1.14
0.16
-0.49
-0.08
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.258

>  <PUBCHEM_SHAPE_VOLUME>
141.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
