243
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3009   -0.0019   -1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.0016    1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    0.0001    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    1.2080    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -1.2081    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.2081    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -0.0001   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.0004    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    2.1553    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -2.1552    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    2.1484   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -2.1486   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -0.0003   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815   -0.0022   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
243

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.5
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 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>
000000F300000002

>  <PUBCHEM_MMFF94_ENERGY>
27.5398

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342166821405053417
15310529 11 16732704964926137413
16714656 1 18410862061740809181
16945 1 18410575085005937803
18185500 45 18186798114523028691
20645464 45 17917421034409573738
21040471 1 18266459802256295529
23552423 10 18115028498106036338
2748010 2 18122621927660771255
29004967 10 16630527344956431882
369184 2 18340193146372262075
5084963 1 18188774924813367770

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.43
1.29
0.81
0.99
0
0.04
0
-0.02
-0.69
-0.01
0.5
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
362.62

>  <PUBCHEM_SHAPE_VOLUME>
98.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
