5274263
  -OEChem-04262405163D

 13 13  0     0  0  0  0  0  0999 V2000
    2.2899   -1.0719   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -1.0513    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.9952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.9667   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -0.3078    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    1.0722    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.6759   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -0.3456    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    1.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    2.7566   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.7996    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -0.7997   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -0.4127   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5274263

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
11 0.4
12 0.4
13 0.45
2 -0.62
3 -0.62
4 -0.9
5 0.41
6 -0.15
7 0.16
8 0.7
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 donor
3 2 3 8 cation
3 2 4 5 cation
6 2 3 5 6 7 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>
9

> <PUBCHEM_CONFORMER_ID>
00507A9700000001

> <PUBCHEM_MMFF94_ENERGY>
30.5634

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.433

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18050573941153532532
18185500 45 18410293614002486543
21040471 1 17041481085811109281
23552423 10 18116160965329013462
29004967 10 18191025797040698329

> <PUBCHEM_SHAPE_MULTIPOLES>
143.82
2.46
1.61
0.57
0.01
0.44
0
-1.05
0
-0.02
0
-0.02
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
297.024

> <PUBCHEM_SHAPE_VOLUME>
80.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$