439764
  -OEChem-06042102413D

 20 20  0     1  0  0  0  0  0999 V2000
    0.6348   -1.6098   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    1.8166    0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    2.0172   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -0.6961   -0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.3824    0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.7581    0.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4790    0.8278   -0.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3528   -0.5902    0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3932   -0.4008   -0.4301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3530   -1.7403    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    0.9043    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    0.8884   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -0.6808    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.3746   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -1.7992    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -2.6925    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    2.6511    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    1.9542    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    0.0612   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -0.8770    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439764

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
6 1 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006B5D400000002

> <PUBCHEM_MMFF94_ENERGY>
22.7877

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9550835165597776971
137420 1 9361486863734475540
16945 1 18410858780153959211
18185500 45 18194125101223396999
21040471 1 17977959989762928801
241688 4 18050294660789241138
2748010 2 18050578343484636847
5084963 1 17988935478230134570
54338 74 18189315944822051002

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.24
2
0.83
0.12
0.41
0
0.02
-0.01
-0.02
0.06
-0.03
-0.1
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.059

> <PUBCHEM_SHAPE_VOLUME>
101.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
