104822
  -OEChem-04192423423D

 13 13  0     0  0  0  0  0  0999 V2000
   -0.0009   -1.3687    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.4775    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.6428   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    0.6445   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.6988   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.1222    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    2.1228   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    1.1453   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    1.1483   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3374   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -1.3347   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -2.3807   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104822

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.6
10 0.15
11 0.15
12 0.15
13 0.4
2 0.28
3 -0.29
4 -0.29
5 -0.05
6 -0.05
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0001997600000001

> <PUBCHEM_MMFF94_ENERGY>
7.2949

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338811039092528004
20096714 4 18410858754383908601
21015797 1 9221783788018838788
21040471 1 18410575080421060517

> <PUBCHEM_SHAPE_MULTIPOLES>
118.5
1.66
1.54
0.6
0
0.09
0
-0.03
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
234.384

> <PUBCHEM_SHAPE_VOLUME>
68.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$