964
 OpenBabel05082101303D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.0592   -0.6224    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    1.7840    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    0.0314    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -1.6252   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    0.2549   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    0.6447   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -0.4675   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -0.2159   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    1.1539   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -1.4754    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -0.6657    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
964

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.4
11 0.5
2 -0.57
3 -0.65
4 -0.57
5 0.34
6 0.51
7 0.72

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 7 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000003C400000003

>  <PUBCHEM_MMFF94_ENERGY>
7.279

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9583249339599205716
16714656 1 18340217318616995990
18185500 45 18263924500325796906
20096714 4 18123198058584071797
21040471 1 18341339915599055341
24536 1 17057832842376810023
29004967 10 16660648491800931020
5943 1 15317095520917572404

>  <PUBCHEM_SHAPE_MULTIPOLES>
120.58
2.19
1.43
0.64
0.26
0.17
-0.02
-0.37
0.23
-0.16
-0.01
0.12
-0.03
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
229.175

>  <PUBCHEM_SHAPE_VOLUME>
73.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
