9210
  -OEChem-04242420273D

 16 17  0     0  0  0  0  0  0999 V2000
    1.1893    1.3888   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -0.6805   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.6979    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    0.7065    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.3323   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    0.6854   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    0.6585    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -2.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    2.4654   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -2.4153   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -1.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    1.2362   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    1.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9210

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.47
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.62
4 0.31
5 -0.15
6 -0.15
7 -0.15
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 1 2 10 cation
6 1 2 3 4 8 10 rings
6 3 4 5 6 7 9 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>
000023FA00000001

> <PUBCHEM_MMFF94_ENERGY>
28.2327

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410574010958178343
14325111 11 18410856563956102721
16945 1 18410855460186210055
18185500 45 18339078310364594231
19973954 147 18410858762995026629
21040471 1 18410855434416471236
23402655 69 18268412561431780917
23552423 10 18261113005943382262
241688 4 18408039615308139705
2748010 2 18410575114748949157
29004967 10 18334861644532900274
369184 2 18410571786286483691
5084963 1 18344145886437197731
528886 8 18411414016393368963

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.43
1.63
0.6
0.17
0.01
0
-0.01
0
-0.06
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.707

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$