55289174
  -OEChem-04242412583D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.0756   -0.4936    1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -1.5701    0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    0.1327   -0.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    1.8770   -0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -0.5152   -1.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    2.0589    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -0.4791    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    0.6373   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -0.4967    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -1.1512   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152   -1.8874   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -0.5159   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -0.5278   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.8721   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225    3.0470    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55289174

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.6
11 0.06
12 0.37
13 0.37
14 0.36
15 0.36
2 -0.66
3 -0.66
4 -0.5
5 -0.8
6 -0.67
7 0.45
8 0.66
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 5 donor
3 2 3 10 cation
3 3 4 8 cation
5 2 3 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
9

> <PUBCHEM_CONFORMER_ID>
034BA55600000002

> <PUBCHEM_MMFF94_ENERGY>
31.9862

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.865

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410575115065544554
18185500 45 18272086149226549655
21040471 1 17690281938010889272
23552423 10 18044667399355157670
2748010 2 18267302041274849356
29004967 10 18335426776451170202
5084963 1 18057600073784368503

> <PUBCHEM_SHAPE_MULTIPOLES>
175.02
2.7
1.77
0.79
0.14
0.94
0.02
-0.78
0.05
-0.16
0
0.48
-0.14
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.679

> <PUBCHEM_SHAPE_VOLUME>
100.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$