5384303
  -OEChem-05042411053D

 30 32  0     0  0  0  0  0  0999 V2000
    1.3484   -2.3213   -0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    2.3240   -0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651   -0.0004   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    0.0017   -0.4073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.0031   -0.6520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -0.6972   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.6967   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.1568   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    1.1588   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -1.4272    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    1.4248    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -0.7075    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932    0.7030    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    0.0006    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    0.0001    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -0.0027    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.0017   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727   -0.0029    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.0017   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423   -0.0002    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141   -2.5107    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    2.5084    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    0.0046   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241   -1.2410    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259    1.2349    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -0.0010    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -0.0047    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    0.0031   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973   -0.0050    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634    0.0030   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5384303

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
10
11
8
2
9
4
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.05
16 -0.15
17 -0.15
18 -0.14
19 -0.14
2 -0.57
20 0.54
21 0.15
22 0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.1
5 -0.52
6 0.09
7 0.09
8 0.54
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 6 7 8 9 rings
6 15 16 17 18 19 20 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0052286F00000001

> <PUBCHEM_MMFF94_ENERGY>
56.4192

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17895186758203571656
10688039 33 18040714740594368964
11545043 162 16805612499086152769
11796584 16 16225769614217836098
12107183 9 17125097351712916387
12236239 1 17775845718046187311
12596602 18 17703504484494794443
12916748 109 14692574312184044042
13167372 99 18272375218106691441
13533116 47 18130787824295255418
13631057 29 17916011555578355359
14341114 176 18333456447218968881
14386348 63 17748828505675701427
15475509 35 16660904605950613616
15788980 27 17821447975714327535
16988056 13 14100695890319921577
17844677 252 16660648453141185157
19489759 90 16515683338846105633
200 152 18271803515020093197
20279233 1 17894355466824183019
20511986 3 17774709888570686201
20645477 70 18336262353817503910
21033648 29 18041825286193341365
21033650 10 16342048470513231056
21065198 48 17774728554345586899
21267235 1 18410575038436745222
21641784 216 18042141894319344068
22224240 67 18342731945218782866
2297311 6 16225768497932442525
23402539 116 17775281664645022853
23557571 272 16950842501193602239
23559900 14 16515972561690857925
239999 70 17603307051271542058
26918003 58 18261115183892617793
300161 21 17560797719538054701
33824 294 18335136462838277450
3411729 13 15720534220677673044
34797466 226 14548738455980763784
3545911 37 18412263956304244935
42630746 31 18272373057817126246
465052 167 18114180813991935746
474 4 18342741861554353705
5104073 3 18263916645136847680
542803 24 17489871539976165849
59755656 215 16371002984360795691
602551 16 16153715365737839922
67856867 119 17774432918920106961
7495541 125 16805611394862650780

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
14.39
1.47
1.01
9.5
0
-0.14
-0.01
-1.84
-2.14
0.14
1.29
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.362

> <PUBCHEM_SHAPE_VOLUME>
205

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$