11558
 OpenBabel05082101303D

 13 13  0  0  1  0  0  0  0  0999 V2000
    0.0210    0.9454    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    0.5797   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    0.1179    0.4467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6440   -1.2312    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.6207   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.2113   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.1789   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    0.1567    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -2.1225    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    0.6398   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.0033   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    1.6501   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -2.0375   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  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
  6 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11558

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
13 0.15
2 -0.57
3 0.42
4 -0.29
6 -0.14
7 0.71
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00002D2600000002

>  <PUBCHEM_MMFF94_ENERGY>
3.4196

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18265341770608122508
20096714 4 18409450279978197538
21040471 1 18410571786128215131
29004967 10 18337118873459508841
5943 1 13492640598039955011

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.41
1.25
0.68
0.17
0.34
0
-0.77
-0.4
-0.08
-0.01
0.13
-0.01
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
269.075

>  <PUBCHEM_SHAPE_VOLUME>
79.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
