529379
 OpenBabel05082101313D

 12 12  0  0  1  0  0  0  0  0999 V2000
    0.0372   -1.5619    0.2681 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    1.4067    0.7178 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.9603   -0.5989 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -0.0955    0.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9599    0.0385   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -0.7481   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -0.2558    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    0.1702   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -0.8510   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    0.8942   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7826    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575   -1.3080   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 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>
529379

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.23
3 -0.23
4 0.46
6 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000813E300000003

>  <PUBCHEM_MMFF94_ENERGY>
3.878

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 15672391300142455672
18185500 45 18124314908799623427
20096714 4 18334019418742185174
20711978 78 16263240107051079540
21040471 1 18264203797543007464
24536 1 18337123288575112698
29004967 10 18412263926091709491
5943 1 12291563576470689737

>  <PUBCHEM_SHAPE_MULTIPOLES>
135.03
2.19
1.71
0.95
0.22
0.2
-0.03
-0.09
-0.64
-0.31
0.28
0.13
-0.18
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
216.487

>  <PUBCHEM_SHAPE_VOLUME>
95.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
