20970
 OpenBabel05082101303D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.4827    0.4221   -0.1399 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    0.4214    0.1432 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -1.1476    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -1.1471   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.4513   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -1.9820   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -1.2378    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -1.9827    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580   -1.2343   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    2.0880   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    2.0946    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20970

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.46
3 0.23
4 0.23
5 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings

>  <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>
000051EA00000001

>  <PUBCHEM_MMFF94_ENERGY>
3.7125

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289434570351137
16714656 1 18266187303961765156
20096714 4 18411418405802453083
21015797 1 9434549179318975751
21040471 1 18410011030929605197
5943 1 9460226576858024914

>  <PUBCHEM_SHAPE_MULTIPOLES>
110.6
1.8
1.61
0.69
0
0.01
0
-0.19
0
0
0
0
0.03
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
181.113

>  <PUBCHEM_SHAPE_VOLUME>
75.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
