6947
  -OEChem-09292105283D

 15 15  0     0  0  0  0  0  0999 V2000
    0.3333   -2.1578    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    1.4398   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3640   -0.7527   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    0.3137   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2843    0.2435    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -0.9890   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    1.4254    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.0397   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    1.3748    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036    0.1421   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    2.4046    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -1.9926   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    2.2947    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    0.1029   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -2.9039    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6947

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.45
2 -0.52
3 -0.52
4 0.91
5 0.13
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00001B2300000001

> <PUBCHEM_MMFF94_ENERGY>
30.5884

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410009910143549189
14325111 11 18410856559687535169
16945 1 18266458711376709415
18185500 45 17833270100729484086
21040471 1 18410856611248066336
23552423 10 18333733515643623358
241688 4 17042324939499768899
2748010 2 18410294743621057565
369184 2 18341893017218970585
5084963 1 18201999906427717665

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
3.14
1.85
0.58
0.63
0.32
0
-0.51
0
0.09
0
-0.07
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.564

> <PUBCHEM_SHAPE_VOLUME>
103.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$