12056859
  -OEChem-05062404273D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.6681   -1.3335   -2.5893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -1.1313    2.8445 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -0.4723    0.6487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862   -0.5398   -1.6744 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0551   -1.5416    0.2135 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021    0.6038    0.1750 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -1.6510   -1.6169 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    0.0803   -1.1930 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -1.4217    0.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    0.8532    0.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -2.6779    0.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    3.7702   -0.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -4.6071    0.7471 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.4642    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.2152    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.1393    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.9197    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -1.1554   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -1.0669    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -2.4983    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -0.7991   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.9474   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -0.8588    1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    3.2620    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -0.5762   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    3.8810    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -3.6562    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -0.4031   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    5.1215    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    4.9776   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    5.6873    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.1501    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    1.8464   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    1.8719    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -0.9012   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089   -0.7420    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    3.4295    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.2239   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    5.6462    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    5.3751   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    6.6530   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  2  0  0  0  0
 12 24  1  0  0  0  0
 12 30  2  0  0  0  0
 13 27  3  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 26 29  1  0  0  0  0
 26 37  1  0  0  0  0
 28 38  1  0  0  0  0
 29 31  2  0  0  0  0
 29 39  1  0  0  0  0
 30 31  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12056859

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.85
11 -0.71
12 -0.62
13 -0.56
14 -0.07
15 -0.02
16 0.05
17 0.51
18 0.18
19 0.18
2 -0.18
20 0.31
21 -0.14
22 -0.15
23 -0.15
24 0.17
25 1.16
26 -0.15
27 0.54
28 0.91
29 -0.15
3 -0.28
30 0.16
31 -0.15
32 0.4
35 0.15
36 0.15
37 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 cation
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 acceptor
5 9 11 14 16 20 rings
6 12 24 26 29 30 31 rings
6 15 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
00B7F91B00000001

> <PUBCHEM_MMFF94_ENERGY>
78.9967

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16894795789226414626
10165383 225 17035891108639950000
10937287 8 17689707984720787057
11578080 2 17053816111858350610
11991303 11 16895410386309353886
12166972 35 17775287200884111339
12173636 292 17041194113365976157
12293681 4 17761758582288106031
12522641 24 18193571167229555619
12741549 16 17822276960384756476
12788726 201 18189892011737385432
13134695 92 18409725136727140991
13540713 4 17625519209373247858
13540713 5 17755872909910428106
13583140 156 18336552724172943347
13590594 115 18412831265707994377
13692114 37 17333352520520050089
13911987 19 18117018730933859006
15210252 30 18259989297092794820
15439362 3 17980200008909504936
16988056 13 18338221752490176085
17138139 8 16971622016707663140
21641784 216 18189914032367411340
21860390 5 18341613762782680357
23559900 14 18336542845652782035
283562 15 18337399241010007152
340366 18 17988363792186626935
3493558 16 17750243516789815356
474 4 18195514020790624755
7164475 11 18120654626713329834
9981440 41 16976164580583791088

> <PUBCHEM_SHAPE_MULTIPOLES>
584.28
9.46
7
1.84
9.29
12.68
0.06
-6.97
2.9
-6.5
-1.2
0.47
-0.39
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1235.389

> <PUBCHEM_SHAPE_VOLUME>
333.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$