11567
 OpenBabel05082101303D

 20 20  0  0  1  0  0  0  0  0999 V2000
    2.2156    0.7710   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    0.6103    0.4123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4326   -0.9152    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    0.9876    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -1.6316   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.2808    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.2178    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    1.2410   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    1.0257    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -1.1693    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -1.2901    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    0.7530    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    2.0616    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -1.3688   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -2.7152   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -1.6979   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.6951    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    0.9277   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    0.9690   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    2.3336   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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  1  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  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11567

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
6 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00002D2F00000001

>  <PUBCHEM_MMFF94_ENERGY>
5.7402

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18188227488329402849
137420 1 16014720612161018137
16714656 1 18194693789179214254
18185500 45 17690000454301786782
21040471 1 18340762667625698168
21922407 69 15575868099191175443
241688 4 16467272610004595483
24536 1 18127412250234924763
29004967 10 17751934754688571579
5084963 1 18334581226202559898

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.21
1.7
0.9
0.31
0.48
0.02
-0.59
0.37
-0.03
0.13
-0.22
-0.17
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
308.77

>  <PUBCHEM_SHAPE_VOLUME>
95.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
