11083886
  -OEChem-04192421293D

 14 14  0     0  0  0  0  0  0999 V2000
    3.2064    0.0000    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    0.0000    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    0.0001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    0.0000   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -1.2080   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.2080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -1.2081   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    1.2080   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.0000    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -2.1520    0.0001 H   2  0  0  0  0  0  0  0  0  0  0  0
    1.6795    2.1559    0.0002 H   2  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -2.1578   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    2.1577   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    0.9201    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  3  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  ISO  2  10   3  11   3
M  END
> <PUBCHEM_COMPOUND_CID>
11083886

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.15
14 0.45
2 -0.56
3 0.08
4 0.07
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00A9206E00000001

> <PUBCHEM_MMFF94_ENERGY>
16.5517

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410294709213820299
11062470 55 16877944931853754365
14325111 11 18410575136503457761
16945 1 18410573989499165958
193761 8 17618221706778398692
21040471 1 18194683897848478020
23235685 24 18410569604437816000
23402655 69 18267568127996136397
23552423 10 18045508508269778758
2748010 2 18122347049358220836
29004967 10 18334299751278551329
5084963 1 18343865515209209233

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
4.08
1.29
0.6
1.69
0
0
0
0
-0.31
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.155

> <PUBCHEM_SHAPE_VOLUME>
96.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$