10722
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7152    0.3611   -0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -0.8500    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.5127    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -1.2737   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    1.4514    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -1.8768    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -0.3351   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    1.0274   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.9829    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -2.3313   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    2.5167    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -1.7081    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -2.8831    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -1.8890   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -0.6649   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    1.7582   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096    1.9772    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10722

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.15
11 0.15
15 0.15
16 0.15
17 0.06
2 -0.14
3 0.09
4 -0.15
5 -0.15
6 0.14
7 -0.15
8 -0.15
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
000029E200000002

>  <PUBCHEM_MMFF94_ENERGY>
25.221

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9548188258910423929
12897270 3 18411134761904278773
16714656 1 18338237188190466333
16945 1 18411133658187321913
18185500 45 18411414055190531791
21040471 1 18410851049228546785
23235685 24 18408317808982583485
23552423 10 18334297522169652926
2748010 2 18265895757202206469
29004967 10 18260837024435526225
369184 2 13326586150090938884
5084963 1 18129384963105455344

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3
1.81
0.62
0.51
0.42
-0.01
-0.41
0.19
0.18
-0.05
0
0
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
373.568

>  <PUBCHEM_SHAPE_VOLUME>
102.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
