7725
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.2230   -0.5381    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.0985   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    1.1841   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -1.2146   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    0.2343   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    1.3505   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -1.0482   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -0.2773    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    0.4080    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    2.0614    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -2.2189    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    2.3563    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.9322    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -1.1924   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    0.5555   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.3348    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    1.4460    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
7725

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
17 0.06
2 -0.14
3 -0.15
4 -0.15
5 0.09
6 -0.15
7 -0.15
8 0.14
9 0.42

>  <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>
00001E2D00000001

>  <PUBCHEM_MMFF94_ENERGY>
20.6651

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412546509027518538
10857977 72 18410845560260232297
11062470 55 16298387950543233879
12032990 46 18411427193495769582
12897270 3 18409728422102491125
14325111 11 18410855468739351296
16945 1 18410575076141722596
193761 8 17690279734724068070
21040471 1 18266460008340918180
21293036 1 18335990830490592596
23235685 24 18410852161809582276
23402655 69 18194945363464601117
23552423 10 17972887960073152462
2748010 2 18122064470638264110
29004967 10 18408326561993888697
5084963 1 18412545413811007585

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.13
1.33
0.61
0.54
0.12
0
-0.53
0
-0.11
0
-0.03
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
371.526

>  <PUBCHEM_SHAPE_VOLUME>
103.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
