22253347
  -OEChem-04262409563D

 13 14  0     0  0  0  0  0  0999 V2000
   -2.6886   -1.4866    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -0.2369   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    1.8316    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -1.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    0.9180    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -1.2514    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    1.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    2.0152   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -2.1182    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22253347

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.2
10 0.47
11 0.15
12 0.15
13 0.15
2 0.5
3 -0.57
4 -0.57
5 -0.62
6 0.11
7 0.23
8 0.04
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 2 3 8 cation
3 2 4 6 cation
3 4 5 10 cation
5 2 3 6 7 8 rings
6 4 5 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>
01538F2300000001

> <PUBCHEM_MMFF94_ENERGY>
15.3719

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.977

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339912813835792243
12423570 1 17896893061956260732
12897270 3 18410291419274191959
16945 1 18194683665925577252
18185500 45 18192993725201557978
21040471 1 17978228257868301952
23552423 10 18260834773767187382
241688 4 18408886213333454945
2748010 2 18411416223948562836
29004967 10 18336830908671182323
5084963 1 18272655666306136522

> <PUBCHEM_SHAPE_MULTIPOLES>
187.74
3.29
1.86
0.59
0.62
0.08
0
-1.02
0
0.33
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.946

> <PUBCHEM_SHAPE_VOLUME>
104.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$