7814
  -OEChem-04232410393D

 16 16  0     0  0  0  0  0  0999 V2000
    2.8052    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052    0.0000    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -2.1559    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -2.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    2.1559    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    2.1559    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.8755   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    0.8755   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    0.8755   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.8755   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7814

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
15 0.4
16 0.4
2 -0.9
3 0.1
4 0.1
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 cation
1 2 donor
6 3 4 5 6 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>
1

> <PUBCHEM_CONFORMER_ID>
00001E8600000001

> <PUBCHEM_MMFF94_ENERGY>
38.9642

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410857663641557030
18185500 45 18410852178794363623
20096714 4 18338799021494556203
21040471 1 18338516468470407297
23235685 24 18410570686616652260
23402655 69 18195508317797372749
23552423 10 18260833721664009526
29004967 10 18333739004648634161
5084963 1 18343864415671123225

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.96
1.37
0.6
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
320.242

> <PUBCHEM_SHAPE_VOLUME>
88.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$