6558
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.0086    0.0029   -0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.0131   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -0.6901    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    1.4409    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -0.7407    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.0135   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -1.7207   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051   -0.7456    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    1.5077    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.9094   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    2.0441   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.7517    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -0.2559   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -1.7784   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    0.1783   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    0.9145    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6558

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
15 0.36
16 0.36
3 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <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>
0000199E00000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.0001

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9367337128877447382
16714656 1 18269282265911357374
20096714 4 18125163980963594849
21015797 1 9797106541603277662
24536 1 17169547639064476663
29004967 10 18410578374771759514
5460574 1 9511460021982311439
5943 1 12058638386251531548

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.92
2.12
1.25
0.64
0.54
0.47
0
-0.48
0.02
-0.33
-0.09
-0.03
0
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
164.028

>  <PUBCHEM_SHAPE_VOLUME>
67

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
