11579
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2543    1.0558   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    0.5288   -0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.3902   -0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    0.0688    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    0.5577    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    0.1975   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -0.7930   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -0.2255   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -0.9847    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    0.6431    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    1.6162    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.4588    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -0.7207    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -1.8032   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -0.5700   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592    0.0264   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11579

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
3
2
4
15
5
11
6
7
10
13
18
12
14
8
9
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
16 0.5
2 -0.65
3 -0.57
4 0.06
5 0.06
6 0.45
7 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 8 anion

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00002D3B00000003

>  <PUBCHEM_MMFF94_ENERGY>
6.0941

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 18189065337543213847
20096714 4 16660358203482750841
20651381 22 13901610949041053546
20653085 51 17967824820480116021
23552449 11 15769480019473698707
24536 1 16661213696564697028
29004967 10 14620798188817127938

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.23
1.1
1.03
0.31
0.11
-0.22
-0.92
-0.21
-0.12
0.27
0.1
-0.06
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
274.085

>  <PUBCHEM_SHAPE_VOLUME>
91.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
