25594242
  -OEChem-05062423373D

 29 31  0     0  0  0  0  0  0999 V2000
    6.4983    1.9520   -0.1146 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -1.8229    0.0806 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    0.7802    2.1303 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.7440   -0.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894   -2.7292    0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    0.4160   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -0.9498    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.3495   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.4044   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.3228   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -1.4384    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.6052   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.6890   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    0.8432   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301   -0.5199    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.6558    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    0.4752   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242    0.5764    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493    0.3958   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828    0.4464   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -1.6879    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    2.3874   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -2.5013    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    1.6930   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506   -0.8926    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    0.4350   -2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951    0.6156    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621    0.2946   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8667    0.3845   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 21  3  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25594242

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 0.03
13 -0.18
14 0.18
15 -0.15
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 0.49
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
4 -0.57
5 -0.56
6 0.23
7 0.04
8 0.33
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
5 2 4 6 7 8 rings
6 12 16 17 18 19 20 rings
6 6 7 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0186898200000001

> <PUBCHEM_MMFF94_ENERGY>
53.3428

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676204710848166508
10014705 185 18260826029240211518
10366900 7 17704068503910747562
10595046 47 17847058874253244141
10906281 52 18059588982881431996
10912923 1 17917709071885361458
11089746 13 17847058900629832920
11315181 36 17917428765461612568
12107183 9 16981542901640028795
12236239 1 17917711275361885213
12403259 118 16732704952067564445
12403259 415 18041558035926295005
12788726 201 17346047670778962536
13533116 47 18060136493055437898
13583140 156 17312823775266990225
13631057 29 18269267049380889135
13675066 3 17530687602059016174
14528608 73 17846493755710778708
15196674 1 18409448129001747310
15788980 27 17458063759395607606
17349148 13 18131349678736233834
17834072 33 17775280569011572524
17844677 252 18262521390387265764
19489759 90 16128655236772642867
19784866 140 11240003338651303700
200 152 18272646823300893717
204376 136 18408323272397437199
20645477 56 18187077382007953244
20645477 70 18263077734881491038
21033648 144 18341319098035542532
21033648 29 18114445804325339565
21033650 10 16772700761365075480
21150785 3 15482671316953768608
21236236 1 18339359777284737503
21267235 1 18337677404487921678
220451 1 16630809902312426231
23198884 109 17489593367718730988
23402539 116 17988921141872023597
23402655 69 18272087236560131470
23536379 177 16415480424210810166
23559900 14 18271237335351713216
29717793 49 17632864110122653452
300161 21 18408879668488850924
335352 9 18410293597962353990
34797466 226 14907893920878081672
34934 24 18334851736486628766
3545911 37 18408604773286045276
4073 2 18041000708987358538
4340502 62 16877943810862178314
5104073 3 18335697300020925442
542803 24 17703790310062275324
543368 44 18131068272479357313
59755656 520 18413669111032922575
633830 44 18128824036635648487
90127 26 18041845000055968692

> <PUBCHEM_SHAPE_MULTIPOLES>
420.65
14.98
1.87
1.06
4.6
0.92
-0.16
-6.65
0.58
1.61
-0.02
-1.78
-0.26
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.836

> <PUBCHEM_SHAPE_VOLUME>
234.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$