7321
  -OEChem-05062417433D

 18 18  0     0  0  0  0  0  0999 V2000
    1.9188   -2.3057    0.0014 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.5851   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    0.3482    0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8328   -1.6767   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   -1.0697    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4793    1.7692   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -0.4296    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0108   -0.1861   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.1978   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    0.1188   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -0.7256   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    2.0420    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    1.5025    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -1.8039   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    3.1222    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    2.1907    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    1.2041   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    2.7768   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
7321

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.4
2 -0.52
3 -0.52
4 -0.52
5 0.91
6 -0.9
7 0.91
8 0.13
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 cation
1 6 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001C9900000001

> <PUBCHEM_MMFF94_ENERGY>
56.3867

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410288142514994381
12932764 1 17385994066672125131
14128692 85 18411423890607675852
14251717 144 18267296706656630783
14325111 11 18338797935063132549
161256 15 18409727348540346428
16945 1 18338797797439530276
17990270 104 18336263565040063691
193761 8 18266740182006218436
20201158 50 18408321073020630419
20645477 70 18412259562927579119
20871998 184 17985540048763198950
20871998 22 18270688545467584334
21501502 16 18411423869080429593
23463225 33 18411138013146958029
23552423 10 18334580143818118661
23559900 14 17477197229632544558
241688 4 18264208019559520568
2748010 2 18337953501310795133
63268167 104 18340209686623914257
7364860 26 18343020012569430936
8809292 202 18259990383154953315

> <PUBCHEM_SHAPE_MULTIPOLES>
229.11
4.63
2.17
0.56
1.66
0.01
0
1.34
0
-0.78
0
0
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.534

> <PUBCHEM_SHAPE_VOLUME>
128.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$