25561357
  -OEChem-05052401403D

 29 31  0     0  0  0  0  0  0999 V2000
    6.6847    1.9862    0.0037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.8078   -0.0068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9328    0.3843   -0.0065 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    0.7674    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -2.7218   -0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    0.4401    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.9299   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -0.3307    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -0.3877    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    1.3513    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -1.4184   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    0.6235    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    0.7089    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    0.8719    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -0.4954   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    0.5981   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    0.5683    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973    0.5177   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    0.4878    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957    0.4626   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -1.6763    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    2.4194    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -2.4846   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    1.7170    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6462   -0.8680   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    0.6409   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    0.5878    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382    0.4979   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    0.4446    2.1453 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 20  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  2  0  0  0  0
 12 17  1  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  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25561357

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2
6

> <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 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 0.19
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>
0186090D00000001

> <PUBCHEM_MMFF94_ENERGY>
53.2805

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17821727273791725528
10411042 1 17906453230784650702
10595046 47 18131631166835106237
10906281 52 17916883373049504712
11089746 13 17704069612460767760
11796584 16 13542455467116828500
12107183 9 17194334676855557067
12236239 1 17846216627288346953
12403259 415 18114741534123854269
12730499 353 18334298643562487586
12788726 201 17203058382509599096
12916748 109 18411139099863510620
13167372 99 18271811151082003968
13533116 47 17988924423453975514
13583140 156 17458064867555153665
13631057 29 18198335350975942047
15183329 4 16272212980869317988
15188451 53 15213590060632470881
15196674 1 18410856603465487110
17844677 252 18335987458619992532
17980427 23 17969222420687744542
19489759 90 14980238431531595537
19784866 140 11095889250050158821
200 152 18201153270037899057
20281389 69 18259700103853910300
204376 136 18409449176630889155
20645477 56 18260824925449447276
20645477 70 18340487755955556550
21033648 144 18270105933254381820
21033648 29 18188192248191908781
21033650 10 16557374603236321320
21150785 3 15195286460938260960
21236236 1 18340485672986303071
21267235 1 18339366254316537102
220451 1 16702303442563905503
23198884 109 17132120147106241741
23402539 116 17988640766312008169
23402655 69 18273213136503877830
23536379 177 16271929285394300950
23559900 14 18200587116181514424
29717793 49 17417818327448471468
300161 21 18410570717419843184
335352 9 18411704271386084830
34797466 226 14692566654631953872
34934 24 18408880759247260674
3545911 37 18409731772736170596
4073 2 18186808014523328018
4340502 62 17095242501541395594
5104073 3 18336541724972195410
542803 24 17632858615936464752
59682541 35 18187655747358447699
59755656 520 18413105065862886311

> <PUBCHEM_SHAPE_MULTIPOLES>
420.65
16.3
1.86
0.9
0.28
0.88
0
-7.21
-0.02
-1.83
-0.01
1.19
-0.15
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.94

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$