450545
  -OEChem-05251323183D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.4046    0.0002   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.0002    0.0002 C  -1  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    1.2081    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    1.2079   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    2.1561    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -2.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    2.1484   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.1486   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -0.0004   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -0.8753    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    0.8757    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  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
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  ISO  1   2  11
M  END
> <PUBCHEM_COMPOUND_CID>
450545

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006DFF100000001

> <PUBCHEM_MMFF94_ENERGY>
26.0585

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18413102853342454591
20096714 4 18339080509371921546
21040471 1 18194682789768053636
23552423 10 17756721732179929598
29004967 10 18334019375771263993

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.25
1.47
0.6
0.8
0
0
0
0
-0.3
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
286.106

> <PUBCHEM_SHAPE_VOLUME>
80.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$