7304
 OpenBabel05082101303D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7242    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -1.1196    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    1.1198    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -0.0001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -0.7085   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    0.7083   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -2.1110   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    2.1113   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.8892    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -0.0086   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    0.8972    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -1.3590   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    1.3586   -0.0007 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  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7304

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.05
12 0.15
13 0.15
2 -0.3
3 -0.3
4 0.26
5 -0.15
6 -0.15
7 0.15
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
5 1 2 3 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>
00001C8800000001

>  <PUBCHEM_MMFF94_ENERGY>
2.9601

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222969065848522626
16714656 1 18410862057361445876
20096714 4 18266742376628556960
21015797 1 9222068570320729995
21040471 1 18194402195243872865
23552423 10 18260554385728757302
29004967 10 18261118529260762643
5943 1 10301818830245592735

>  <PUBCHEM_SHAPE_MULTIPOLES>
118.5
2.15
1.21
0.6
1.02
0
0
0
0
-0.26
0
-0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
239.445

>  <PUBCHEM_SHAPE_VOLUME>
72

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
