18064
 OpenBabel05082101303D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.6332    0.0763    0.0987 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.9813   -0.4011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    0.9594   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.3345    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.3965   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.2860    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -1.8672   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -1.1264   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -2.0786   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -0.5809    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    0.1125   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -1.1637   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18064

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.31
2 -0.35
3 -0.65
4 -0.65
5 0.11
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0000469000000003

>  <PUBCHEM_MMFF94_ENERGY>
2.8699

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 12181769145565867366
16714656 1 18339354180345719212
20096714 4 18113334185004972476
24536 1 17314509438324979716
5943 1 13148522320873839459

>  <PUBCHEM_SHAPE_MULTIPOLES>
119.44
2.45
1.29
1.07
1.44
0.24
-0.35
0.01
0.14
-0.29
0.36
-0.22
0.06
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
186.988

>  <PUBCHEM_SHAPE_VOLUME>
87

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
