9007
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.2476    0.2481   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -1.8402   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -0.8114    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    1.5986   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -0.7128    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    1.6971   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    0.5414    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -1.0651    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -1.8109    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    2.5024   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    2.6737   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    0.6247    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -1.6148    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -1.6151   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -0.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -2.6187   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9007

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.15
17 0.45
2 -0.53
3 0.08
4 -0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
0000232F00000002

>  <PUBCHEM_MMFF94_ENERGY>
29.7887

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18339369560850381526
16945 1 18338516459885916357
18185500 45 18341891921880847935
20871998 22 18199194996584115310
21040471 1 17690279734655873060
23552423 10 18260835851730106150
241688 4 18192995919988044248
2748010 2 18339074874406620796
29004967 10 18408604789991206305

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.2
1.84
0.6
2.13
0.07
0
0.91
0
-0.84
0
0
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.003

>  <PUBCHEM_SHAPE_VOLUME>
100.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
