31347
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.8614    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594    0.4572   -1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.4570    1.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -1.2420   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    1.2418    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -0.7597    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    0.7596   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -2.2144   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -1.2755   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332    2.2144    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.2750    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -1.0208    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.2233   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.0208   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    1.2233    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31347

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.09
2 -0.65
3 -0.65
4 0.11
5 0.11

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00007A7300000001

>  <PUBCHEM_MMFF94_ENERGY>
4.6113

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.239

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8066593935179089928
16714656 1 18199207211386202455
18185500 45 18260541259891625018
20096714 4 18187097143010057220
21040471 1 18198907994126575057
24536 1 18337677386611466975
29004967 10 15051465868320360446
5943 1 11687733085012431748

>  <PUBCHEM_SHAPE_MULTIPOLES>
136.17
2.12
1.3
0.97
0.06
0
0
0
0
0.37
0
-0.5
0
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
252.829

>  <PUBCHEM_SHAPE_VOLUME>
86.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
