6341
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2133   -0.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    1.2078    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.2078   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.9094   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.9093    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    0.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -0.9044   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -0.9044    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6341

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
10 0.36
2 0.27
9 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 1 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
3

>  <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>
000018C500000001

>  <PUBCHEM_MMFF94_ENERGY>
-5.7146

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 17906453581858242756
20096714 4 9007057971797318214
21015797 1 18197214973626128933

>  <PUBCHEM_SHAPE_MULTIPOLES>
56.76
1.54
0.75
0.59
0.05
0.07
0
-0.28
0
0
0
0.04
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
85.189

>  <PUBCHEM_SHAPE_VOLUME>
42.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
