642771
 OpenBabel05082101313D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -0.2279    0.9822    0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    0.6947   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -0.8881    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    0.6161    0.4459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4637   -1.6115   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -1.2568   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    1.2425   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300    0.2209    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -1.2277    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -1.1403    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    1.0812    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -2.6945   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.3408   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.7236    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -1.6516   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.9044   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    2.3314   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.0129   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
642771

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
6 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 1 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0009CED300000002

>  <PUBCHEM_MMFF94_ENERGY>
10.4706

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10119466299857624336
16714656 1 17762913451269435398
18185500 45 18269828740101199234
20096714 4 18409447002960400674
21040471 1 18341044211295466281
23552423 10 18334573581335164490
241688 4 17259066190552638946
24536 1 17969204797724856179
29004967 10 18045504118702192387
5084963 1 18334282171993252411

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.34
1.65
0.8
0.46
0.43
-0.04
-0.8
-0.26
-0.12
-0.17
-0.24
-0.04
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
299.092

>  <PUBCHEM_SHAPE_VOLUME>
91.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
