7530
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.2620    0.1960   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.8025    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.3305    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    0.6067   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.6016    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.7397   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -1.8754   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -1.1324   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -1.8148   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    0.7294   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    2.4879   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    2.7296   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -2.6187    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -2.3220   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -1.6343    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.6743    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.6748   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -1.0511    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  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
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7530

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.15
2 -0.14
3 -0.15
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
00001D6A00000002

>  <PUBCHEM_MMFF94_ENERGY>
30.2765

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18338806606638955150
16945 1 18338516464165059397
18185500 45 18413387656897623222
20645477 70 18338791325705102471
20871998 22 18270688545462523918
21040471 1 17618222149207879716
23552423 10 18261117326764858582
241688 4 18192995920003849016
2748010 2 18339073779226857588
29004967 10 18408886264952073217

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.28
1.98
0.61
1.79
0.08
0
-1.49
0
-0.81
0
-0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.561

>  <PUBCHEM_SHAPE_VOLUME>
105.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
