6919
 OpenBabel05082101303D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.6656    1.0880   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -0.0099    1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    0.0165   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -0.0847   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -1.1521   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -0.5997   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.7659    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -0.0240   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -2.1988   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -1.1303    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    1.6012    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    0.0324    1.1402 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>
00001B0700000002

>  <PUBCHEM_MMFF94_ENERGY>
13.8453

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270112543203320691
16714656 1 18411147939027408271
18185500 45 17895190042998536346
20645464 45 17846207869623170818
21040471 1 18266740182111265253
23552423 10 18114747023050223874
24536 1 18413386548885777204
29004967 10 16415481557950417802
369184 2 18339907281975937187
5084963 1 18340211782251261463

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.07
1.01
0.84
0.57
0.03
-0.05
-0.05
0.03
-0.49
0.01
0.53
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
307.232

>  <PUBCHEM_SHAPE_VOLUME>
85.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
