54679386
  -OEChem-04182418533D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.2424   -1.8662   -0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    1.1977   -1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    2.8735    0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -0.2649    0.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    1.7772    0.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -0.4215    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.5257   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.6128   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.5994    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.6187   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    0.5322   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    1.8239    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -1.5624   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -0.6458    1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -1.7753   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    0.6602    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -1.7193    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070   -0.5030    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    0.5062   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -0.7944    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    2.6438    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -2.5133   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -1.3806   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025   -1.6745   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -1.5611    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    0.1875    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -0.7291    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -2.7430   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    1.6056    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -2.6277    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -0.4620    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.7811   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679386

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.05
11 0.62
12 0.62
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
20 0.37
21 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
4 -0.73
5 -0.55
6 0.3
7 0.03
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 6 13 14 hydrophobe
6 5 7 8 9 10 12 rings
6 8 9 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0342575A00000002

> <PUBCHEM_MMFF94_ENERGY>
44.5799

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18340199799804078644
11543360 7 16008756800925567374
11796584 16 16877935023369848275
12032990 46 18410292480415970094
12236239 1 17418371415845705599
12251169 10 18342745147684473939
12596602 18 17131834312743254371
13140716 1 18125711534039554616
13296908 3 18337103480085716780
13544653 18 18334297560956032511
13862211 1 18411412912967062598
14252887 29 18272940397010813494
14787075 74 18187930629038294322
14790565 3 17615978045997376692
14943859 89 13758075194628645622
15196674 1 18411415081903986868
15375462 189 18408039615197454338
15375462 478 17703795808031981489
15527383 91 18341339937543578921
16945 1 18342726413211189100
17357779 13 18115290263920496229
17844478 74 18335137566243634148
18785283 64 18045785843025045392
19141452 34 18412265052011730159
200 152 18130776876855673607
20028762 73 18059010721908814671
20261772 1 18272930548350273006
20281475 54 18262245529201465759
20645477 70 18189886681788465725
20871998 22 18271536281848974710
21267235 1 18411706469934586358
221490 88 18191869144066355859
23184049 59 18272655657542284355
2334 1 18198053673961142684
23402539 116 18343012277011519159
23557571 272 17530952562749636221
23559900 14 18118954794558315050
25610 137 18410292489116862828
2748010 2 18054216645094504148
5104073 3 18197771103978613146
83771 10 18408886239234977809

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
8.74
2.19
0.97
3.61
0.78
-0.17
-4.21
-2.25
-0.48
0.18
1.12
-0.06
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.602

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$