5922
  -OEChem-04252413393D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.3048   -1.1851   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.0829    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -0.0208   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.2226   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.1821    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    1.1417   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.1553    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    0.0623    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    2.1921   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -2.1427    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    2.0398   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.0764    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -1.1546   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  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 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5922

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.15
11 0.15
12 0.15
13 0.15
14 0.5
2 -0.57
3 -0.62
4 0.09
5 -0.15
6 -0.15
7 0.16
8 0.16
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 9 anion
6 3 4 5 6 7 8 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>
0000172200000001

> <PUBCHEM_MMFF94_ENERGY>
24.5099

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338231677984724591
14325111 11 18410856598521517444
16945 1 18266458711276541092
18185500 45 18339923714505032698
19973954 147 18410014351081827749
21040471 1 18266459982824250528
23402655 69 18268696239600094349
23552423 10 18333454239679605766
2748010 2 18411138047543600300
29004967 10 18408888416809731834
5084963 1 18271248334156010849

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.34
1.49
0.59
0.89
0.03
0
-0.05
0
-0.12
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.448

> <PUBCHEM_SHAPE_VOLUME>
94.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$