54690410
  -OEChem-04242423543D

 33 35  0     0  0  0  0  0  0999 V2000
   -5.8113    0.9752   -1.0926 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.6580   -1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    2.8192    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    1.5762   -1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.6568    0.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.2494    0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -0.6040   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    0.4978    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    0.6093   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.5154   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    1.7887    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -1.7503   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.4661    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.7095   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -1.7865   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -0.6795    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.4477    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278    0.3774   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -1.4677    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0088    0.1824   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184   -1.6625    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541   -0.8377    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    2.4423    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -2.6340   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    1.3259    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -2.6811   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427   -0.7100    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592   -0.8896    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    1.1865   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -2.1177    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -1.5118   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -2.4565    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6293   -0.9891    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54690410

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
2
8
7
12
15
21
16
22
14
17
5
4
3
9
18
6
11
13
19
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 0.05
11 0.62
12 -0.15
13 -0.15
14 0.62
15 -0.15
16 -0.15
17 0.12
18 -0.15
19 -0.15
2 -0.53
20 0.19
21 -0.15
22 -0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.15
33 0.15
4 -0.57
5 -0.55
6 -0.55
7 0.03
8 0.12
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 17 18 19 20 21 22 rings
6 5 7 8 9 10 11 rings
6 7 8 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0342826A00000001

> <PUBCHEM_MMFF94_ENERGY>
66.7191

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338505435817879864
10688039 33 18335985294151803404
10835480 77 18335977644619948421
11045977 3 18408041831490243187
11128504 68 15068627101620287446
11545043 162 17967536809195950059
11796584 16 17822009804760698778
12011746 2 18413111654215838342
12516196 113 18343019990814772880
13402501 40 18335422361246200579
13544592 145 18261110785867231515
13544653 18 18412550898494703021
13685833 64 18334019414953776275
14252887 29 17918001546858951214
14341114 176 18342464758880665819
14386348 63 18334577940579082003
14790565 3 17473545132656274860
14848160 23 18408604759921472235
15788980 27 18410574002616423423
17349148 13 17346886667118013355
17844677 252 17894636976144989805
1813 80 17385442150152311516
18222031 100 17989211421637043446
18785283 64 18193553596107247936
19141452 34 18342457079690611311
200 152 17918270944297831049
20028762 73 17917709144943004759
20374829 77 18040715865917303011
20645477 70 18342739615313013654
21033648 29 18272072899474208857
21033650 10 16662344879486951606
21065198 57 18337674225884854257
21065201 7 17821723979440552827
21267235 1 18271812281623493862
21279426 13 18190458264510354367
21623969 137 18343021090775105374
21682296 61 17916032261262092542
2215653 11 18408597055177066951
23402539 116 17603583028146885807
23557571 272 18114177484659110676
23559900 14 18334008415363234809
239999 70 18333452058527296522
26918003 58 18412545418453991699
3004659 81 17968098608161562514
314194 84 18201716249803124382
3421961 26 18341613754509438648
4015057 19 18270108150032103409
4073 2 18187088377182357363
4214541 1 18333450946014644153
4340502 62 12967129402603273132
465052 167 18341899589025576110
5104073 3 18199744748809359786
5283173 99 18189048703436063797
542803 24 14707208812102645215
59755656 215 17968089799104679643
636775 8 18267879294451588030
7495541 125 18260551155775992828
8863177 126 18117290344133343499
9709674 26 18117564144272150963

> <PUBCHEM_SHAPE_MULTIPOLES>
417.91
13.56
2.07
0.97
6.16
0.52
-0.01
-4.72
-0.75
-0.88
-0.21
0.56
-0.05
1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.63

> <PUBCHEM_SHAPE_VOLUME>
223.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$