3964048
  -OEChem-04262411193D

 37 39  0     0  0  0  0  0  0999 V2000
    5.1132   -2.3522    2.4058 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346    1.6779    1.9519 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -1.5362   -1.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    0.8586    1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    1.6852   -0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    1.1928   -1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822   -0.1044   -0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.5941    0.9475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -0.5013   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -0.8182   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.0913   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.4036    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -0.9752   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.6866   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    0.3857   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250    0.6551    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162   -0.8265   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -1.5028    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.6419   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.2467    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -0.1744    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    0.6661    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -0.8155   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3586   -0.0692   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    2.9393   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    1.1684    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -1.6397   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.2380    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -1.4315   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -2.3397    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    0.0324    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1094   -1.3876   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4425   -0.0713   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934    1.8490   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312    3.6785   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    2.8671    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    3.2699   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  3  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 17 23  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3964048

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
8
2
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.62
11 0.12
12 0.62
13 -0.18
14 0.03
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.11
20 0.11
21 -0.15
22 0.11
23 -0.15
24 -0.15
25 0.28
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.57
5 -0.36
6 -0.53
7 -0.18
8 -0.43
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
5 7 8 9 10 12 rings
6 11 16 17 22 23 24 rings
6 14 15 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
003C7C9000000001

> <PUBCHEM_MMFF94_ENERGY>
88.4038

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272943709142340073
10554248 39 18129092338968586565
10906281 52 17988096542674414811
10912923 1 18411978074701819951
12236239 1 18413671322418580775
12596602 18 18187085057605050459
12616971 3 18409165481034611243
12730499 353 16950567675406585562
12788726 201 17846508010369735280
13167372 99 18335139739682026957
13533116 47 17894910698842647578
13782708 43 15863794993507608011
13955234 65 17967524667529256258
14251764 18 18202284706774569883
14528608 73 17988645237103977028
14790565 3 17917997191593431409
15131766 46 18044650034491547316
15183329 4 18273215300956742513
15238133 3 17917988369646086018
15348495 7 16298963047107565677
15475509 35 15213842845860887688
1601671 61 17704075066747376005
17844677 252 17822005359453248847
18927931 339 12829500238452490841
20511986 3 18340474660109329572
21033648 29 16733251422368763973
21033650 10 17914927290255914668
21298829 104 18269844279789755220
21344244 78 18265594538994274304
21814621 53 17240480256967381033
220451 1 18040722471508763727
2303208 19 15792018840007693195
23081809 10 18341891892359525643
23522609 53 18270699626847692353
23536379 177 18040429971772679079
23559900 14 14923953323304965366
23569914 152 15437855038117147695
24771293 8 16701722921762367193
3004659 81 18272653420471082222
3472631 163 18059018405572930868
34797466 226 13758067519754202899
3663271 9 18333736827590994747
397830 11 16661503950755507657
4340502 62 17822017514137200859
5104073 3 18260267485865532467
542803 24 18413672413366556679

> <PUBCHEM_SHAPE_MULTIPOLES>
492.93
17.32
2.02
1.81
14.19
0.62
-0.42
2.88
-5.66
-4.62
-0.56
1.09
-0.32
-3.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1048.021

> <PUBCHEM_SHAPE_VOLUME>
282.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$