89777747
  -OEChem-12282221413D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.8794   -0.7662   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    0.0094    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -1.5611   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -0.5264   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.2782   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    1.8567   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    1.5997   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    1.0141    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -0.0612    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -1.3209    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -1.3158    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    2.8876    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    2.4161    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    2.0243    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    0.7788   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525    0.0829    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -2.2070    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -1.8668   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -1.2811    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -1.8706    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  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 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89777747

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.62
10 -0.15
11 0.16
12 0.37
13 0.15
14 0.15
15 0.15
16 0.4
17 0.15
18 0.15
2 -0.87
3 -0.62
5 0.62
6 0.41
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
3 1 2 6 cation
6 1 4 5 6 7 8 rings
6 3 4 5 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0559E65300000001

> <PUBCHEM_MMFF94_ENERGY>
43.8508

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.408

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341615953231636695
11471102 20 18410006667627805093
11769659 78 18335697208945610890
12032990 46 18411142436963487279
12897270 3 18409728426423903596
14251717 144 18339356491386400967
14325111 11 18410575076094477185
16945 1 18410855473197874880
17844478 74 18114186328297180045
193761 8 17762055441341889351
20201158 50 18334013912720783827
20645477 70 18411976966916950943
20871998 184 18130784503989643079
20871998 22 18271254823920446303
21501502 16 18337677390917211088
21501925 9 18337098017098403922
23463225 33 18410012126156672308
23552423 10 18188777132584819940
23559900 14 17262156927320879918
2748010 2 18339357444610586940
5084963 1 18343021051856415280
528886 8 18339356465521398314
8809292 202 18187369873660622475

> <PUBCHEM_SHAPE_MULTIPOLES>
232.01
5.11
1.82
0.6
2.17
0.23
0
-1.96
0
0.04
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.321

> <PUBCHEM_SHAPE_VOLUME>
125.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$