181649
  -OEChem-05082416083D

 14 15  0     0  0  0  0  0  0999 V2000
    2.3896    1.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    0.3690   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    1.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -1.7025    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -0.9004    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    0.4135   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -0.9187   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -1.2156   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -0.1335    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    1.1601    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -2.2366   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -0.2985    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    2.0099    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    1.0903    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181649

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.54
10 0.16
11 0.15
12 0.15
13 0.15
14 0.4
2 0.71
3 -0.57
4 -0.23
5 -0.42
6 0.11
7 0.23
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 anion
1 3 acceptor
5 2 4 5 6 7 rings
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0002C59100000001

> <PUBCHEM_MMFF94_ENERGY>
15.5132

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.423

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410856581162150965
16945 1 18266458702739444967
18185500 45 18339359768351365791
19973954 147 18339081488635099001
21040471 1 18410856572529985699
23552423 10 18334296439732405799
2748010 2 18410294726467614143
29004967 10 18261399987294954915
369184 2 16298655183287188569
5084963 1 18129656383690313651

> <PUBCHEM_SHAPE_MULTIPOLES>
180
3.08
1.71
0.57
0.2
0
0
0.49
0
0.21
0
-0.07
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.729

> <PUBCHEM_SHAPE_VOLUME>
97.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$