8640
  -OEChem-04192404313D

 20 21  0     0  0  0  0  0  0999 V2000
   -1.7153   -2.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -0.4669    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    0.9114    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.8574    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -1.4139    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.8585    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    0.0971   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    1.4525   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -1.0080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.3473   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -2.4839    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810    2.9232    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    2.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -0.2024   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    2.1953   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -1.7502   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    0.6626   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -2.4615    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -2.9694    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8640

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.9
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
20 0.4
4 0.1
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
6 2 3 4 6 8 9 rings
6 2 3 5 7 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>
000021C000000001

> <PUBCHEM_MMFF94_ENERGY>
44.6467

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8332206120281147467
12524768 44 18340772541734510111
12897270 3 18411136978233906596
13380535 76 18340481166863508854
16945 1 18410855434474551972
193761 8 15528553201981551200
19973954 147 18410577301056159708
20871998 184 18201441410513923887
21040471 1 18338517413458339840
21501502 16 18411418427298382068
2334 1 18122625217141541730
23552423 10 18260831544020320092
23559900 14 18271250396985479574
241688 4 18266176317219040465
2748010 2 18195244640167577804
369184 2 18410571751784411448
5084963 1 17986384490873199849
528886 8 18411414024978002808
66348 1 18339359776703774110

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
3.52
2.08
0.61
0.73
0.32
0
0
0
-0.6
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.411

> <PUBCHEM_SHAPE_VOLUME>
118.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$