57028399
  -OEChem-04242419533D

 16 16  0     0  0  0  0  0  0999 V2000
    2.0196   -1.1803   -0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    1.0737    0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    0.0235    0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -0.7026    0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    1.2058    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.6897   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -1.1686   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    0.0589   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    1.9905   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    1.5632    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    1.2771    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.6919   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.8986    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -1.6102   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -0.6830    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.1382   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57028399

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
15 0.36
16 0.5
2 -0.57
3 -0.66
4 -0.9
5 0.3
6 0.27
7 0.57
8 0.78

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
03662F2F00000001

> <PUBCHEM_MMFF94_ENERGY>
9.7044

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18339081591809324764
14390081 3 18343299314076509504
16714656 1 18410576205908032053
18185500 45 18266458904460405247
20096714 4 18337390439677681016
21040471 1 18410291410668439444
23552423 10 18260551116910329454
24536 1 18339065030352043240
29004967 10 18263087767513137857
5084963 1 18200307710872326145
5460574 1 9367354733879756937

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
3.05
1.36
0.59
0.45
0.04
0.01
-0.08
0.07
0.04
-0.01
-0.06
-0.01
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.767

> <PUBCHEM_SHAPE_VOLUME>
86.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$