8298
 OpenBabel05082101303D

 28 28  0  0  1  0  0  0  0  0999 V2000
    1.0256   -2.1311   -0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    0.1692    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    0.7204   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    0.7811   -0.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7948   -1.2079    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -1.4857    0.5392 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5439   -0.2165    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.1727    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    0.0007   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793    2.1972   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829    1.7130   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    0.0971   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.5099   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -2.0180    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -1.2733    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -2.1910    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -0.4736    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    0.2374    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    0.8484    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    1.2839    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    2.1644    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.9583   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -0.6916   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -0.3952   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    2.5753    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    2.2190    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.8898   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -1.7577   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  1  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8298

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
5
11
1
2
9
8
7
4
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
28 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000206A00000005

>  <PUBCHEM_MMFF94_ENERGY>
31.9394

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12833196671099432907
13024252 1 11534083215679425580
137420 1 11921887306125239863
16945 1 18409162203721213971
18185500 45 18195524779525458513
21040471 1 18043812210867521964
21922407 69 18202566172322744817
23552423 10 18342173319949158359
241688 4 17834106451115883491
2748010 2 18118127097945208078
29004967 10 17898012334738744939
5084963 1 18336815455283892720

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.57
2.07
1.07
0.66
0.5
0.06
-0.97
-0.19
-0.88
0.02
0.23
-0.1
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.32

>  <PUBCHEM_SHAPE_VOLUME>
121.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
