123098
  -OEChem-12282221013D

 16 16  0     0  0  0  0  0  0999 V2000
   -1.9269    0.5734    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.3218   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    0.2734    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    1.2999    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -1.0503    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -0.4345   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.9524   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -1.2925    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    1.5501    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    2.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -1.8938    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -1.0641    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -1.0631   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0406   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    1.7155   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -2.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123098

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.87
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.62
3 0.1
4 -0.15
5 -0.15
6 0.37
7 0.16
8 0.16
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0001E0DA00000001

> <PUBCHEM_MMFF94_ENERGY>
28.4393

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410856602911378305
18185500 45 18341610373910857143
20096714 4 18411418453221173120
21040471 1 18266741474875361312
23552423 10 18117285756822894966
29004967 10 18408325458160900377
5084963 1 18412545413884821609

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.27
1.39
0.6
2.1
0.06
0
0.18
0
-0.45
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
313.838

> <PUBCHEM_SHAPE_VOLUME>
89.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$