87602
  -OEChem-12292206223D

 16 16  0     0  0  0  0  0  0999 V2000
    2.1819    1.5405   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.5476   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -1.4500   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    0.3118   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.4969    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    0.8736    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -0.1294    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.8523    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    1.5345   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.7780   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.9324    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -1.1827    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    2.3524   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    1.1227   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    1.9416    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -2.8427   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
87602

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.52
10 0.16
11 0.15
12 0.15
16 0.15
2 -0.52
3 -0.62
4 0.91
5 -0.14
6 -0.15
7 0.44
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 4 7 cation
6 3 5 6 7 8 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>
0001563200000001

> <PUBCHEM_MMFF94_ENERGY>
24.6061

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18338513024323614183
14325111 11 18410856559655815200
16945 1 18338797797465813095
193761 8 14591523047471928388
19973954 147 18338518663304456948
20653085 51 18337965531508987968
20871998 184 18128262387714627895
21040471 1 18410855434532431331
23235685 24 18339355249982518777
23552423 10 18188771768239401414
241688 4 16394652057739848827
2748010 2 18411139164229867965
369184 2 18343020046612443843
5084963 1 18273495693015736035

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
3.71
1.79
0.58
1.09
0.23
0
-1.25
0
-0.5
0
-0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.584

> <PUBCHEM_SHAPE_VOLUME>
104.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$