11566
  -OEChem-09042103473D

 22 22  0     1  0  0  0  0  0999 V2000
    1.6210   -1.1452    0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -0.1937    0.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2699   -1.0638   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679    1.2960    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -0.7519   -0.4038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6104    1.6084    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    0.7374   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445   -0.4872    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -0.4437    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.1202   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -0.9062   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.9000    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533    1.5958   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -1.3276   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    2.6657    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.4535    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    1.0146   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.9457   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    0.1088    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -0.2555   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -1.5437    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -2.0962    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11566

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
6
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
22 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00002D2E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.6698

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18412262873671786527
20096714 4 18126292075535285941
20653091 64 18334300880881337033
21040471 1 17836651099011476933
23552333 60 18412554222957710977
23552423 10 18260558791948075367
23552449 11 18411130368411171835
24536 1 18057044601321432941
29004967 10 18114189691129907401
5084963 1 17703518700725813391

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.58
1.6
0.81
1.4
0.36
-0.04
-0.39
-0.05
-0.39
-0.09
-0.2
-0.13
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
304.158

> <PUBCHEM_SHAPE_VOLUME>
97

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$