8471
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.1498   -0.0180    0.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -1.0725   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    0.6413    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    0.9567    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -1.7688    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -0.3464   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.6077   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -1.8591   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -0.7403   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    1.4157    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    1.1226   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    1.7355    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    0.5165    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -1.1652   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -2.0466    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -2.6945   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -1.0045   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -0.9599    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    0.2006   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    0.9106   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    2.1987   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    2.3202   -0.4581 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>
0000211700000004

>  <PUBCHEM_MMFF94_ENERGY>
6.5292

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13211241152639828090
14128692 85 18201441337362251702
16714656 1 17472992069104690837
18185500 45 17978801111942584759
20096714 4 17972032806066905685
21040471 1 18052252096387097328
23552423 10 18409449176530415543
23552449 1 17545315277206148854
23552449 11 18260817168749099219
24536 1 18335126588613148033
29004967 10 18267864969410815699
5943 1 13967418871494188312

>  <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.54
1.83
0.79
1.76
0.23
0
0.24
-0.15
-1.24
-0.19
-0.14
-0.13
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
242.836

>  <PUBCHEM_SHAPE_VOLUME>
94.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
