8021
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0407   -0.7126    0.2428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.3225   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -0.5783   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.1943    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    0.7741    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    0.2610   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    1.3254   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -0.7321   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.3643    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -1.6323   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    0.2866    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -0.7718   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    0.9817   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    1.0143    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    1.5859   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.7593    0.0303 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 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
8021

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
10 0.36
2 0.27
3 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 1 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
00001F5500000003

>  <PUBCHEM_MMFF94_ENERGY>
-5.1346

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410295791672179447
14390081 3 18130783499210252536
16714656 1 18411140233687391069
20096714 4 18409451371000182433
21040471 1 18410578353143753711
29004967 10 14490469781526943524
5460574 1 9583526416539883294

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.92
3.04
0.91
0.65
0.82
0.01
-0.02
0.58
0.16
-0.3
0.02
0.01
0.01
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
160.861

>  <PUBCHEM_SHAPE_VOLUME>
68.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
