6946
  -OEChem-05122417313D

 16 16  0     0  0  0  0  0  0999 V2000
    2.2443    1.4548   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.7368    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.3247   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.2004   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.2439    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -0.9887    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    1.4256    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.0397   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    0.1420   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    2.4058    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -1.9932   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    2.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.1025   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469   -3.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.2193    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
6946

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.52
3 0.91
4 -0.9
5 0.13
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 4 cation
1 4 donor
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>
1

> <PUBCHEM_CONFORMER_ID>
00001B2200000001

> <PUBCHEM_MMFF94_ENERGY>
43.9896

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410009910143542693
14325111 11 18410575089016341313
16945 1 18266459810888337191
18185500 45 17833270105024457878
21040471 1 18338516447016754272
23552423 10 18334014986304267718
241688 4 17042042365016724731
2748010 2 18410294747916024861
369184 2 18341893017224245337
5084963 1 18201999906427711169

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
3.13
1.89
0.58
0.59
0.37
0
-0.53
0
0.13
0
-0.07
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.174

> <PUBCHEM_SHAPE_VOLUME>
104

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$