68154
  -OEChem-04272400413D

 11 11  0     0  0  0  0  0  0999 V2000
   -0.3521    1.1973   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -0.0279    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -1.1922    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -1.2376   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    0.0648    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    0.0115    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -2.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -2.1813   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    0.0830    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    2.1879   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68154

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 0.15
11 0.15
2 -0.57
3 -0.15
4 -0.14
5 -0.15
6 0.71
7 -0.07
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010A3A00000001

> <PUBCHEM_MMFF94_ENERGY>
18.2011

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410582798809399588
18185500 45 18413102849052788031
20096714 4 18339080505092836970
21040471 1 18266740370942126724
23552423 10 17684945604571047206
29004967 10 18334019375765969771

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.18
1.42
0.59
0.66
0.06
0
-0.1
0
-0.29
0
-0.04
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.157

> <PUBCHEM_SHAPE_VOLUME>
75.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$