199575
  -OEChem-12282221373D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.6222    1.2108    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -1.0410   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.1510   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.0161   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.0639    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -1.2644    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    1.1593   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.1027    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -2.1409    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -2.2229    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    2.1493    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -0.7412   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    1.0167   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    0.1004    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    1.2124    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  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 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
199575

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.63
11 0.15
12 0.15
13 0.15
17 0.5
2 -0.57
3 -0.62
4 -0.14
5 -0.15
6 0.4
7 -0.15
8 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 10 anion
6 3 4 5 6 7 8 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>
00030B9700000001

> <PUBCHEM_MMFF94_ENERGY>
24.5897

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410846689831362874
12032990 46 18411990165113924958
12897270 3 18411417297721976815
12932764 1 17275377716122929894
14325111 11 18410573989757706752
16945 1 18410575127707846822
193761 8 17545882629442850854
21040471 1 18338516447174970854
23235685 24 18410288116766094532
23402655 69 18196919003921259125
23552423 10 18261397684997565046
2748010 2 18267023855968910830
29004967 10 18408608049829133970
5084963 1 18272091646742328201
528886 8 18411131407508362393

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
4.49
1.38
0.59
0.23
0.02
0
-0.17
0
-0.2
0
0.06
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.994

> <PUBCHEM_SHAPE_VOLUME>
106.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$