11572
 OpenBabel05082101303D

 19 19  0  0  1  0  0  0  0  0999 V2000
    1.1581   -0.0842    0.4067 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3442    1.1782    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -1.3341    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    1.3345   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    0.0156   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -1.1540   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    0.0440   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -0.1779    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    2.0728    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    1.1244    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -1.6011    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -2.1864    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    1.7544   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    2.0543    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -0.8530   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    0.0590   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    0.9108   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -2.0471   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    0.0979   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  1  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11572

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
18 0.15
19 0.15
3 0.14
4 0.14
6 -0.29
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 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>
00002D3400000002

>  <PUBCHEM_MMFF94_ENERGY>
1.3267

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8446177067346967233
16714656 1 18337965548688746687
18185500 45 17833257632455267547
20096714 4 18118683210300164039
21040471 1 18194391200201428697
24536 1 17458897146185857803
29004967 10 16917071083287931830
5943 1 8990840351491837040

>  <PUBCHEM_SHAPE_MULTIPOLES>
144.06
1.97
1.51
0.91
0.22
0.01
-0.06
-0.04
-0.56
-0.3
0.21
0.26
0.05
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
277.276

>  <PUBCHEM_SHAPE_VOLUME>
86.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
