6919
  -OEChem-04192421113D

 12 12  0     0  0  0  0  0  0999 V2000
   -0.6982    1.0999    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -1.1671    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    1.1056   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -0.0529   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -1.1446   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    0.7402    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    0.0483   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -2.1848   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -1.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    1.5558    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558   -1.0617    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6919

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
10 0.15
11 0.15
12 0.5
2 -0.65
3 -0.57
4 0.05
5 -0.15
6 -0.15
7 -0.01
8 0.81
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001B0700000001

> <PUBCHEM_MMFF94_ENERGY>
5.354

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338800138296810140
14390081 3 18271805778098820536
20096714 4 18409730621078247808
21040471 1 18410856563982249121
23552423 10 18261112971626036758
24536 1 18337939151904134898
29004967 10 18189059852991237875
369184 2 18410852170352037683
5084963 1 18271521996697979851

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.08
1.27
0.58
0.57
0.04
0
-0.06
0
0.08
0
-0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.851

> <PUBCHEM_SHAPE_VOLUME>
84.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$