61209
 OpenBabel05082101303D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -0.4048    1.9488    0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -0.0405   -0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    0.1519    0.3854 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8953   -1.3297    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -1.6084   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    0.7759    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -0.2892   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.3912   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497    0.5489    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -1.5036    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -2.0076    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -2.4015    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -1.8414   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -0.1213   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.0361   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    1.4611   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61209

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
5 0.06
6 0.51
7 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
16

>  <PUBCHEM_CONFORMER_ID>
0000EF1900000002

>  <PUBCHEM_MMFF94_ENERGY>
8.5871

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10686744399366375706
137420 1 10685053535150515254
16714656 1 18341341058113116630
18185500 45 18409718573716276426
21040471 1 18337663204476630635
23552423 10 18118969087608154358
29004967 10 18333731325320955539

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.19
1.65
0.79
0.02
0.07
0.04
0.15
0.57
0.12
-0.2
-0.23
-0.03
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
309.384

>  <PUBCHEM_SHAPE_VOLUME>
91.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
