11569
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6105   -0.2659    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -0.8322    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    0.1915    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -0.2427   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -0.7117   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    1.5636    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    1.1295   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    2.0326    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -1.1841   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -1.7877   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.2720    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    1.5176   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    3.1011    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -2.2566   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936   -2.1393   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -2.1395    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.8651    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11569

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
15 0.06
2 -0.57
3 0.08
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00002D3100000004

>  <PUBCHEM_MMFF94_ENERGY>
32.6396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18048903808666130432
14128692 85 18409174307092060948
161256 15 18338513144229381020
16945 1 18194683902191073989
20645477 70 18193549193939862407
20871998 184 18129656375205997734
20871998 22 18342184344893083734
21040471 1 17762336916477128384
23552423 10 18188215312350241798
241688 4 18408885096694874456
2748010 2 18410847750757109988
29004967 10 18264488575513125233

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.9
2
0.6
0.14
0.6
0
-2.53
0
-0.16
0
-0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402

>  <PUBCHEM_SHAPE_VOLUME>
111.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
