8471
  -OEChem-09042104433D

 22 21  0     0  0  0  0  0  0999 V2000
   -0.0049    0.0021    0.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475   -0.3293   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    1.3390   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -0.9923   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.6596    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    1.7005    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -2.3797    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -0.3702   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -1.3056    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.4338   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    2.0961    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -1.0078   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -0.7849    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    0.8226    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    1.6252   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    0.2665    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    1.4827    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    1.1954   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.7759    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866   -2.3750    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -2.8226   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -3.0525    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8471

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
2 0.27
3 0.27
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000211700000002

> <PUBCHEM_MMFF94_ENERGY>
3.5896

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17401489741292082126
18185500 45 18123472678766857655
20096714 4 18341334499729976917
21040471 1 18194404630548481972
23552449 1 17258208567393688954
23552449 11 18190451680272579675
29004967 10 18119254960763082699
5943 1 14861441392328055467

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.39
2.36
0.67
1.34
1.02
-0.01
-1.02
0.19
-1.34
0.19
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
241.416

> <PUBCHEM_SHAPE_VOLUME>
94.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$