32196
 OpenBabel05082101303D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -0.1116    1.4705   -0.1681 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.1797    0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -0.0599   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3627   -0.8354   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    0.5805    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    0.0239    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -0.1933   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -1.5426    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -0.9127   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.0272   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    0.6089    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -1.2440    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    0.1746    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -0.9004    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    0.8464   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
32196

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
12 0.36
2 -0.9
3 0.5
4 0.27
5 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00007DC400000002

>  <PUBCHEM_MMFF94_ENERGY>
1.2502

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9727366722287305308
16714656 1 18410582760012373028
18185500 45 18335701701560400310
20096714 4 18341055094805878315
21040471 1 18194971742267093381
29004967 10 15430035461368615848
5943 1 17532397359524691236

>  <PUBCHEM_SHAPE_MULTIPOLES>
122.35
2.29
1.39
0.69
0.77
0.25
-0.01
-0.11
0.3
-0.29
-0.05
0.02
0.04
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
216.83

>  <PUBCHEM_SHAPE_VOLUME>
81.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
