67861
  -OEChem-04262417553D

 16 17  0     0  0  0  0  0  0999 V2000
   -3.1453   -0.6792    0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    0.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -1.3047    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -1.1541   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    1.6317   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.1367    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    1.7960   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -2.3670    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -2.2200   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    2.6993   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -0.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669    1.8329    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67861

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 -0.15
11 0.27
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 0.03
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.3
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 2 donor
5 2 3 4 5 8 rings
6 3 4 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001091500000001

> <PUBCHEM_MMFF94_ENERGY>
14.2653

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411407427850246520
12423570 1 11749516971334076272
12897270 3 18409729547362797678
14325111 11 18410855434390181920
16945 1 18410574010968734180
18185500 45 18339641255949156278
193761 8 17690279305227442407
21040471 1 17906452126038240324
23402655 69 18195789801321793981
23552423 10 18188778236370478422
241688 4 18264209119039343888
2748010 2 18338796689274528172
29004967 10 18335706069489373530
369184 2 18410570647982967736
5084963 1 18343582910740372386

> <PUBCHEM_SHAPE_MULTIPOLES>
193.54
3.59
1.55
0.6
0.23
0.23
0
-0.64
0
0.14
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.181

> <PUBCHEM_SHAPE_VOLUME>
105.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$