8082
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.4148    0.0019    0.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.0020   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    1.2528    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.2547    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    1.2104   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -1.2084   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -0.0034    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -0.0023   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    2.1403   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.3435    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -1.3452    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -2.1436   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    1.2682   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    2.0872    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -2.0838    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -1.2657   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    0.0032   -0.0860 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 17  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  6  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
M  END
>  <PUBCHEM_COMPOUND_CID>
8082

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
17 0.36
5 0.27
6 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <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>
00001F9200000001

>  <PUBCHEM_MMFF94_ENERGY>
-5.994

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410584980626412214
20096714 4 16754101761623554667
21015797 1 9151173151325203629
21040471 1 18410575071862741965

>  <PUBCHEM_SHAPE_MULTIPOLES>
118.5
1.66
1.61
0.65
0
0.04
0.01
-0.03
-0.01
0
0.02
0
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
221.178

>  <PUBCHEM_SHAPE_VOLUME>
71.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
