528707
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -1.8872   -1.6832   -0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -2.1983   -0.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    1.2643    0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2840    0.1127    0.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0529    0.5474    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -1.0890    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -0.7670   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2586   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.2540   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.3005    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.8160    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -0.0439    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    3.0419   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    2.7604   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    1.7703   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.1523    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -0.6078    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    0.2944   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    1.8472    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    0.6346    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    2.0175   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -2.5473   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  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
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528707

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
10 0.14
2 -0.57
22 0.45
3 0.14
4 0.06
5 -0.28
6 0.49
7 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
5 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>
14

>  <PUBCHEM_CONFORMER_ID>
0008114300000002

>  <PUBCHEM_MMFF94_ENERGY>
13.6259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18266179422353768659
16945 1 18343015545481663937
18185500 45 18410291393509630320
21040471 1 18268986501362136113
23552423 10 18191584365932285674
241688 4 18409724097133942112
2748010 2 18411981360283119214
29004967 10 18115883896661623217
5084963 1 18058174014485156482
528886 8 18410290289887827064

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.7
2.28
0.72
0.05
0.15
0
-0.22
0
0.1
-0.45
-0.05
-0.15
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.711

>  <PUBCHEM_SHAPE_VOLUME>
114.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
