3137674
  -OEChem-05191321583D

 47 49  0     1  0  0  0  0  0999 V2000
   -4.1888    3.9534    0.4572 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    0.1113    2.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.5309   -2.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    2.3877    0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -0.5436    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    0.1800   -0.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.5425   -0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    1.5023   -0.4931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8053    2.6047    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -0.3585    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -0.6784   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -1.6943    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.8877   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    1.5408   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    2.6188   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -2.6634    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -3.0603   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -3.8604    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -4.0570   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    0.2650   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    1.0434    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.7787   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994    3.6362   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    0.7699    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -1.0522   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -0.2778   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    0.2873    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    1.6710   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    3.5750   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    2.5077    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465    1.6692   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    2.7695   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -2.5125    2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -3.2115   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -0.0695   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -4.6523    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -4.9977   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900    1.8676    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.3879   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361    3.7314   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219    4.3680    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536    2.6358   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    1.4094    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271   -1.8696   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094   -0.0658    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.3294    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    0.1886    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3137674

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
17
10
3
24
11
20
16
18
6
12
23
2
9
29
5
25
15
21
27
14
8
30
26
22
19
7
4
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.46
10 0.54
11 0.54
12 0.09
13 0.09
14 0.57
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.12
21 -0.15
22 -0.15
23 0.23
24 -0.15
25 -0.15
26 0.08
27 0.28
3 -0.57
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
43 0.15
44 0.15
5 -0.36
6 -0.42
7 -0.55
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 6 10 11 12 13 rings
6 12 13 16 17 18 19 rings
6 20 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002FE08A00000001

> <PUBCHEM_MMFF94_ENERGY>
85.6473

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.764

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 18193843858397590249
107951 10 18338517413658676903
10906281 52 17702396065242749980
11578080 2 17058914745066389377
11991303 11 18187933850591041861
12035758 1 18269296620156356177
12363563 72 18118410772130277698
12549972 3 17845636136377695104
12616971 3 16732991903845144852
12633257 1 14979407295141249834
12788726 201 18337658785604253179
13540713 5 17823716311595702036
14844126 61 18411696621004994538
14866123 147 18409167706091505987
15131766 46 15143537971508737172
15927050 60 18266456508386157863
17980427 26 13221458635530655861
1813 80 17981908628408741527
18927931 339 18411985784606063942
20197701 30 18194122915607731149
21033648 29 18194671575783693064
21424621 283 18055918684378101241
22224240 67 18267029350092743993
23559900 14 17534048946454397454
23598288 3 18335997444492672493
255183 313 18338532841598422897
4015057 19 17845915386614502384
4073 2 18411134724256953272
4403749 210 18130211753981070744
4408954 64 16593986262014390371
484985 159 18260824916754426755
5080951 261 18041261223848262124
5104073 3 18343577448491544768
5309563 4 18122907787472900966
59025328 239 17340100644850541775
59755656 520 18264201427027457341
6669772 16 18124316004554387055

> <PUBCHEM_SHAPE_MULTIPOLES>
526.06
12.9
5.03
1.47
25.47
1.04
0.02
-4.28
-1.35
-12.47
-0.81
-0.63
0.8
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1119.405

> <PUBCHEM_SHAPE_VOLUME>
297.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$