6369
 OpenBabel05082101303D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.1663    0.6741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.6669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -1.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -1.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6369

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.15
2 -0.15
3 0.3
4 -0.3
5 0.15
6 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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>
000018E100000001

>  <PUBCHEM_MMFF94_ENERGY>
0.0698

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934919269
20096714 4 9506040529369580495
21015797 1 18338790105089760642
5943 1 17122205734768069087

>  <PUBCHEM_SHAPE_MULTIPOLES>
67.77
1.25
1.09
0.56
0.45
0
0
0
0
-0.39
0
0.05
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
116.96

>  <PUBCHEM_SHAPE_VOLUME>
44.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
