7452
  -OEChem-04242420303D

 16 16  0     0  0  0  0  0  0999 V2000
   -3.5133    0.0446   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5130    0.0451   -0.0012 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.8568   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -1.8568    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.6023   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4382   -0.6023   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.1075    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.1070    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.5903    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.5020    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.1997    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.6778    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    2.0792   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    2.0785    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    3.2859   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7452

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <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 0.15
16 0.15
2 -0.52
3 -0.52
4 -0.52
5 0.91
6 0.91
7 0.13
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001D1C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.7222

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340754997093760456
14128692 85 18410298050740795556
161256 15 18410567426863490896
16945 1 18410575084663345253
17990270 104 18192428795373682419
20201158 50 18408321103022078459
20645477 70 18120646096919089455
20711985 365 18120935010187747822
20871998 184 18129940057621649828
20871998 22 18342749493764129206
21040471 1 17113819051024635429
23552423 10 18262801911828164109
241688 4 18408885105232165472
2748010 2 17905329885380132956
7364860 26 18126002903988204569

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
4.5
2.02
0.57
0
0.33
0
-1.94
0
0
0
0
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.591

> <PUBCHEM_SHAPE_VOLUME>
120.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$