8424
  -OEChem-04262423343D

 25 26  0     1  0  0  0  0  0999 V2000
    2.9976    0.0063   -0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    0.0059   -0.8764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -1.1518   -0.0642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5832    1.1527   -0.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9705   -0.7717    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    0.7590    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -1.2735   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    1.2681   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -0.0065    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    0.0113   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -2.0885   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    2.0953   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -1.1854    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -1.1352    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    1.1252    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    1.1612    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -2.1319    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -1.4898   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    1.4949   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    2.1188    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.0079    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.8633   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.8938   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    0.0082   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.8139   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8424

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.27
2 -0.81
25 0.4
3 0.27
4 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000020E800000001

> <PUBCHEM_MMFF94_ENERGY>
20.1761

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17240196647017221647
12423570 1 11177152080185180979
13024252 1 15068626014972287080
137420 1 11436096530381456761
14128692 85 17630869689791265007
15557651 10 16226586538361608077
16945 1 18338780278378498477
20653091 64 15551326042403903751
21040471 1 16298650725242867717
21922407 69 17060622178922802490
241688 4 17907008483090047514
29004967 10 18409448098240325771
369184 2 16660365896016980832
5084963 1 17917710197441008556
528886 8 18339062831545007277
68250623 7 17910116811299637559

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
2.74
1.34
1.22
1.19
0
-0.31
-0.01
0.82
0.06
-0.06
-0.72
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.467

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$