728670
  -OEChem-12282222093D

 16 16  0     0  0  0  0  0  0999 V2000
    1.2260    1.0246   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -1.0119   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.3256    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -0.3296    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -1.0435    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.0591   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    1.6843   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -2.1291    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.6489   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -1.6881   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -0.3626   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -1.6893    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    2.7667   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -2.0230    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -0.4908    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  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  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
728670

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
10 0.15
14 0.15
15 0.4
16 0.4
2 -0.9
3 0.17
4 0.1
5 -0.15
6 -0.15
7 0.14
8 0.16
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
000B1E5E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.1466

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340189826700282458
16714656 1 18122630448612168372
18185500 45 18336264526907171970
21040471 1 17185876632077493157
23552423 10 18116441336530823030
241688 4 18409166575913681448
29004967 10 18263646332384084211

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.74
1.64
0.6
0.6
0.44
0
-1.15
0
-0.27
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
317.461

> <PUBCHEM_SHAPE_VOLUME>
89.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$