764
  -OEChem-06042102293D

 16 17  0     0  0  0  0  0  0999 V2000
    0.2823    2.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -1.4308   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    0.7135    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.5059    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.7775    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -1.1758    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    0.4956   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -0.8699   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.4175   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -0.5374   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -0.5199    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -2.4326   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    1.6101    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -0.6258    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -2.1877    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -0.6504    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
764

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.55
11 0.04
12 0.4
13 0.27
14 0.15
15 0.4
16 0.4
2 -0.53
3 0.03
4 -0.57
5 -0.66
6 -0.85
7 -0.24
8 0.31
9 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 donor
1 5 donor
1 6 donor
3 3 4 11 cation
5 3 4 7 8 11 rings
6 2 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
15

> <PUBCHEM_CONFORMER_ID>
000002FC00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2455

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.841

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18341335581929723870
16945 1 18122344841771430371
18185500 45 18410575076104916291
193761 8 17834394905599261062
21040471 1 17402049397074405989
23552423 10 18120655996306432111
241688 4 18410573950855153104
2748010 2 18411415124526586300
29004967 10 18409731785024999666
5084963 1 18201439241639698843

> <PUBCHEM_SHAPE_MULTIPOLES>
195.6
3.24
2.01
0.57
0.11
1.04
0
-1.3
0
0.39
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.988

> <PUBCHEM_SHAPE_VOLUME>
105

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
