5375048
  -OEChem-12282218153D

 23 24  0     0  0  0  0  0  0999 V2000
   -4.9089   -0.4652   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    1.5905   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -2.0121   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    0.1997    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.8107   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.4374    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    1.5430    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -0.5437   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    0.1702   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    0.7961   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -0.4322    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    0.3735    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -2.9211   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -2.6404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    2.3592    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -1.3440   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.2594   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    2.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    1.0380   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -1.5124    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    0.0211   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  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 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5375048

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.1
11 -0.15
12 -0.15
13 -0.14
14 0.71
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.5
3 0.03
5 -0.15
6 -0.05
7 -0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 14 anion
5 3 4 5 6 7 rings
6 4 5 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0052044800000001

> <PUBCHEM_MMFF94_ENERGY>
26.4009

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.668

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18341056202923420945
10608611 8 18335417933430096677
10980938 120 18411138017441905800
11471102 20 18410853252757662324
11615757 297 18131357410072908345
13380535 76 18409167739865837578
13922767 16 18411979165644456352
14115302 16 12535346852284215304
14251717 144 18411417306343657359
14325111 11 18410856602600012033
14415576 193 18410014329490868973
14897335 6 18341048609410750462
14911166 2 18340498815643588734
15196674 1 18410575063294120741
15442244 35 17980201885503426913
15775835 57 18342458178964459461
16945 1 18410573990105944326
18186145 218 18201732759498836136
20606313 2 18411419505588510884
20645477 70 18342740671854129447
21524375 3 18410572928605502470
22854114 111 18408885135312331709
231179 274 18040426677079134485
23402539 116 18130780183621951188
23402655 69 18343580724802647725
25 1 18409728469621502902
2748010 2 18195255640175071190
293599 30 18337677528968308748
3060560 45 18272371945236019598
4047638 21 18410576210297964394
4990 188 18060429010049889902
5104073 3 18408886200949544721
6333272 397 18336547213222753339
7364860 26 18341896225665386630
77779 3 18411702071761058903
8272917 22 18199755752130826399

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
8
1.82
0.6
7.85
0.07
0
-2.43
0
-0.84
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.538

> <PUBCHEM_SHAPE_VOLUME>
148.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$