71305065
  -OEChem-04252400473D

 18 19  0     0  0  0  0  0  0999 V2000
   -0.2230    0.4691    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.7786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    2.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -0.7742    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.8009    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006   -1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.5550   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -0.2809   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -1.5830   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    2.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -1.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -2.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    0.8210   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -0.1282   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -2.4175   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    2.3256    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    2.8751    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
71305065

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.55
10 -0.15
11 0.15
12 0.27
13 0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.4
2 0.03
3 -0.9
4 0.18
5 0.49
6 0.18
7 -0.15
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0440076900000001

> <PUBCHEM_MMFF94_ENERGY>
27.8925

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.542

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11113161358247440554
16945 1 18410573946612945927
18185500 45 18122907525357926986
193761 8 18266458900376765702
21040471 1 18266460004156636224
23552423 10 18408323289308008295
241688 4 17762621689904099354
2748010 2 18194123138280872535
29004967 10 18265055721480861146
5084963 1 18202282506712227131
66348 1 18409732897479557932

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
2.97
2.02
0.59
0.85
0.37
0
0.12
0
-0.75
0
-0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.858

> <PUBCHEM_SHAPE_VOLUME>
104.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$