8454
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8629    0.0004    0.4653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    0.7609   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -0.7617   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    1.1600    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -1.1596    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.0000   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    1.1338   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    1.1644    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -1.1671    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -1.1335   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    2.0826    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    1.3466    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -1.3447    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -2.0826    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    0.8784   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.0004   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.8784   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  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  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8454

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
4 0.27
5 0.27
6 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
5 1 2 3 4 5 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>
0000210600000002

>  <PUBCHEM_MMFF94_ENERGY>
8.8569

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410867559098514045
20096714 4 18042127561448259316
21015797 1 9005615455617689867
21040471 1 18194671575735122305
29004967 10 16917068888464737038
5943 1 11730371961106298410

>  <PUBCHEM_SHAPE_MULTIPOLES>
118.5
1.76
1.27
0.84
0.4
0
0.03
0
0.5
-0.26
-0.15
0.1
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
224.531

>  <PUBCHEM_SHAPE_VOLUME>
74.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
