1549093
  -OEChem-06042102433D

 21 21  0     0  0  0  0  0  0999 V2000
   -1.8312    0.0001   -0.8888 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.0001    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -1.2696    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.2694    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -1.2643   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    1.2643   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.0002   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.0002    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -2.1573    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -1.3647    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.3640    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    2.1571    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -1.3489   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.1441   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    2.1443   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    1.3487   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    0.0003    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    0.0002   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.0001   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    0.8271   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -0.8266   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
1549093

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.85
19 0.45
2 0.5
20 0.45
21 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0017A32500000001

> <PUBCHEM_MMFF94_ENERGY>
1.801

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 17481198540579504663
18185500 45 18051410673675937515
20096714 4 18336837484239751578
21040471 1 18194123138344273456
24536 1 18338249218536163888
29004967 10 18411707577434456867
5943 1 15378848062477738851

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
1.92
1.55
0.85
0.01
0
-0.04
0
-0.36
-0.24
0.13
0.23
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
263.276

> <PUBCHEM_SHAPE_VOLUME>
85.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
