7416
  -OEChem-04192422203D

 14 14  0     0  0  0  0  0  0999 V2000
    2.3494    1.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3494   -1.0976    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.0000   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3215    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    2.1681   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -2.1680   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    2.1483    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -2.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    0.0000    0.0002 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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
7416

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 anion
1 2 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001CF800000001

> <PUBCHEM_MMFF94_ENERGY>
25.362

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18266731566280269281
12897270 3 18339081600420306372
14325111 11 18410573963919461121
16714656 1 18410856564219593503
16945 1 18410573985341342215
18185500 45 18265334104165430143
19973954 147 18411421704448340032
21040471 1 18338516318283818913
23552423 10 18260550030331076334
2748010 2 18410575084800229135
29004967 10 18262242251640239659
369184 2 18411697690488248123
5084963 1 18271803467326956217

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.34
1.51
0.59
1.12
0
0
0
0
-0.15
0
-0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.269

> <PUBCHEM_SHAPE_VOLUME>
96.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$