938
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.2972   -0.0128   -1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -0.0177    1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -1.2124    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.0145    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    1.2163    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -1.1619    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.2052    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -0.0244   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -0.0069    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    2.1658    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -2.1310    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    2.1297   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -0.0875   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -0.0267   -1.1673 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  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
938

>  <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 0.16
7 -0.15
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>
000003AA00000002

>  <PUBCHEM_MMFF94_ENERGY>
28.1333

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17168431570400980761
16945 1 18410855469039908240
18185500 45 18201997720305162142
21040471 1 18194683893880584344
23552423 10 18117285752791652254
29004967 10 18261116257286327520
5084963 1 18116151249811939275

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.39
1.24
0.81
0.88
0.01
-0.04
-0.03
0.02
-0.66
0.01
0.52
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
352.148

>  <PUBCHEM_SHAPE_VOLUME>
94.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
