5486971
  -OEChem-04232421593D

 28 27  0     1  0  0  0  0  0999 V2000
    1.8432    1.5483   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.8376    0.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -2.5703    0.4458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -0.5179   -0.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4920   -0.9944    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    0.1005    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    0.4584    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -1.7649   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    0.8785   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    1.0678    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    0.9562    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.0030   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -1.5214    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.7300   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -0.3944    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.0092    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.3925    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -1.4579   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -2.3863   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    0.1972   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    1.4719   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    1.5693   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    2.0045    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    0.6071    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    1.3908    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -3.3463    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -2.9958    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    1.8700   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5486971

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.66
2 -0.57
26 0.36
27 0.36
28 0.5
3 -0.99
7 0.06
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 11 anion
3 6 9 10 hydrophobe
4 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0053B97B00000006

> <PUBCHEM_MMFF94_ENERGY>
20.9502

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.896

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411976962173311238
15775835 57 18202281420228153361
16945 1 18336832978697693262
20653091 64 18268717108292193339
21028194 46 18337106877431351537
21040471 1 18198065970083064126
21130352 189 17973718074066440975
230 275 18341899575549577037
23552423 10 18340774732558253547
305870 269 18412545383899067928
5084963 1 18263358255963570121
528862 383 18337944597923049658
81228 2 17547574141951158674

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
4.06
2.03
1.12
0.76
1.18
-0.06
-1.84
0
-1.15
0.03
0.32
-0.31
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.721

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$