55300606
  -OEChem-05112420413D

 14 14  0     0  0  0  0  0  0999 V2000
    1.6921   -1.0808   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    0.0064   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    0.7821    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.3637    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -0.5392    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    0.7265   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -0.5560   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    2.0248    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    1.6168   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -2.3762    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -0.9689   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    2.0556    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    2.8844    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    2.0563   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55300606

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.18
10 0.37
11 0.15
2 -0.5
3 -0.47
4 -0.54
5 0.44
6 -0.04
7 -0.04
8 0.3
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
034BD1FE00000001

> <PUBCHEM_MMFF94_ENERGY>
29.7314

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411408540436764730
16714656 1 18340206276082101934
18185500 45 18408605850927295014
21040471 1 17257933693612777252
23552423 10 18118121613203412285
29004967 10 18408891736682496522
369184 2 16225768493178668906

> <PUBCHEM_SHAPE_MULTIPOLES>
152.65
2.87
1.73
0.6
1.06
0.75
0
-0.54
0
0.04
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.773

> <PUBCHEM_SHAPE_VOLUME>
94

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$