26009888
  -OEChem-05112422573D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.6789    0.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -1.1327    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -1.4654   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    1.1330   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.4424    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    0.0198   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    2.1927   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    1.2081    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    1.2084   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    2.5020    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -2.4798   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -1.0614   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    1.0132   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26009888

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.51
13 0.4
14 0.4
15 0.45
2 0.05
3 -0.57
4 -0.88
5 0.27
6 -0.3
7 0.26
8 0.29
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 4 donor
4 2 3 4 5 cation
5 2 3 5 6 8 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>
5

> <PUBCHEM_CONFORMER_ID>
018CE12000000001

> <PUBCHEM_MMFF94_ENERGY>
7.5017

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18339644545899405673
21040471 1 18266458891586130692
23552423 10 18334859415503032230
29004967 10 18187372051198056625

> <PUBCHEM_SHAPE_MULTIPOLES>
143.82
2.65
1.54
0.57
0.76
0.13
0
-0.35
0
-0.83
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
296.762

> <PUBCHEM_SHAPE_VOLUME>
83.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$