53223348
  -OEChem-05122422383D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.2034   -0.7256   -2.2625 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3788    0.0179   -0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.7907    0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    2.1912   -0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -1.8512    0.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -0.4221    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -0.5748    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    0.5055    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -0.5045   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -0.1918    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.1258   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -0.3563   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.0434    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    0.2602    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619   -1.0397    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -2.0508    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    1.8701   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.2504    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.1251    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.4216   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    0.1335    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    1.0578    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218   -1.2552    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -3.0819    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380    0.3398    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720    1.1967    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -0.5969    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    3.7066    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223348

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 0.63
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.62
7 0.31
8 0.09
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 17 anion
6 5 7 8 14 15 16 rings
6 6 9 10 11 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
032C1FB400000001

> <PUBCHEM_MMFF94_ENERGY>
65.8831

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18335136496923202482
11640471 11 17845658199492695112
12236239 1 17917991676644342210
12251169 10 18413672400687499847
13134695 92 18410007719694683252
13140716 1 18191579959923568426
13538477 17 17632288029615788671
14115302 16 17346596395731925291
14289901 80 18338520871450436555
15375462 478 18272653411495902369
15775835 57 18059015128127787649
16945 1 18411416219996428306
17357990 137 17631471062332374424
1813 80 18129111013613333934
18186145 218 18412819205191471959
18785283 64 17896325894587762212
19049666 15 17677596584466417133
19765921 60 17698720646804553464
20645476 183 17917146216669342263
20715895 44 17770508530546553577
21033648 29 17603856811422946141
21041028 32 18337951182218833472
22854114 111 18340768242551472033
22892500 29 18333169478968387673
23175994 123 18114745932571252558
23184049 59 18342174453419532847
23402539 116 18271801290622581821
23559900 14 15936961934459067434
23598291 2 18129933602201336684
25 1 18263361546330635372
2748010 2 17974293419828228450
3286 77 18113898243149549011
474 4 18196926889001140480
77492 1 17917425453735839742
8272917 22 18340776952940443971
84936 182 17842549927503055456
9981440 41 17051026986166773384

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
7.28
1.92
1.27
5.96
1.13
0.44
-0.73
-2.08
-2.46
-0.09
0.85
-0.18
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.622

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$