261160
  -OEChem-12282221573D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.2971   -0.1898   -0.2643 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.2005   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -0.9542    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.6942   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -1.5473   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -2.0492    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.4742   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -0.8342    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    1.2039    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    1.5685   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    0.4335    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.5249   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    0.1362   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -2.0461   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060   -3.0922    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    2.3648   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -1.7107    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.3760    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    1.8590    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    1.7725    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    2.5435   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    0.5321    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
261160

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
10 -0.15
11 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.15
21 0.15
22 0.15
4 0.26
5 -0.3
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
5 1 2 3 5 6 rings
6 2 3 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0003FC2800000001

> <PUBCHEM_MMFF94_ENERGY>
15.4414

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18263646173533727505
12423570 1 16092040700519350959
13380535 21 18335715973931923318
13380535 76 18411131459048268711
14325111 11 18410854369454563885
15775835 57 18408891745309484125
161256 15 17836652920098618654
16945 1 18336539400582302822
19973954 147 18193838369238319108
21040471 1 18337669823226819180
21501502 16 18337107994238880038
23552423 10 18043525230043327230
23559900 14 18342187700402096732
241688 4 17258781412835748466
2748010 2 18409729599055561486
5084963 1 18340480183379132583
528886 8 18410567375365613776
63268167 104 18339638936761898449

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
3.9
2.01
0.71
0.92
0.44
0.04
-1.59
0.51
0.08
0.04
0.21
-0.09
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.016

> <PUBCHEM_SHAPE_VOLUME>
124.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$