12760
  -OEChem-09292105263D

 14 14  0     0  0  0  0  0  0999 V2000
    2.6713   -0.7524    0.0013 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1705    1.3850   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    0.8033   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -1.1551   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    0.1723    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -0.1465   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -1.3468   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.8899    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    1.8061    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -2.3424   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935    1.5233    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    1.5247   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    0.1981    0.0008 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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
12760

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.52
10 0.27
11 0.15
2 -0.52
3 0.03
4 -0.57
5 0.96
6 0.01
7 -0.07
8 0.08
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 donor
3 3 4 6 cation
5 3 4 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>
2

> <PUBCHEM_CONFORMER_ID>
000031D800000001

> <PUBCHEM_MMFF94_ENERGY>
10.6312

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410573989763013985
14390081 3 18342454884793322985
21040471 1 18410855468844761895
23552423 10 18261110820005664014
29004967 10 14562525180525242868
369184 2 18411980299257275107
5084963 1 18272928289212883761

> <PUBCHEM_SHAPE_MULTIPOLES>
158.53
3.84
1.33
0.56
0.04
0.09
0
-1.02
0
0.07
0
-0.06
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.11

> <PUBCHEM_SHAPE_VOLUME>
91.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$