6997373
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0003   -2.5516    0.0008 S   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.0351   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.0348    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.7323   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    1.3598   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.3601    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.0574    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -0.7120   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.7114   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    1.9234   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    1.9238    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    3.1435    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672    0.0122   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -1.3272    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.3274   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722   -1.3270    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -1.3262   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    0.0130   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
6997373

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.95
10 0.15
11 0.15
12 0.15
2 -0.14
3 -0.14
4 -0.05
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
006AC57D00000001

>  <PUBCHEM_MMFF94_ENERGY>
28.8881

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10278889606138551024
16945 1 18410855460128226755
18185500 45 18266739086731054983
193761 8 17690280413160225699
21040471 1 17978510063589175397
23552423 10 17902242113221885038
241688 4 18411138004557244609
2748010 2 18409725166491192805
29004967 10 18263364853107332889
5084963 1 18202845456634071403
66348 1 18410009918506766811

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.07
2.67
2.5
0.63
0
0.55
0
0.5
0
0
0
0
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
377.658

>  <PUBCHEM_SHAPE_VOLUME>
112.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
