7224
  -OEChem-04242400363D

 19 20  0     0  0  0  0  0  0999 V2000
   -1.2042    1.0559    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.6621    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -0.0403    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -1.1636    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -1.4019   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923    0.1006   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    0.7435   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    2.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -2.1859   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    2.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -2.4871   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    0.6443   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -0.8780    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    0.6471    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    1.3082   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -1.1588   -0.0001 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 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7224

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 -0.15
11 0.27
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.15
4 -0.33
5 -0.15
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001C3800000001

> <PUBCHEM_MMFF94_ENERGY>
15.2963

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410288095354613717
12897270 3 18410856581167399678
14325111 11 18410855481972347841
16945 1 18410575080415616870
17844478 74 17967821539610229525
193761 8 17473826602756834048
20201158 50 18409448068070299962
20871998 22 17982453698497919766
21040471 1 18194402423161826752
23235685 24 18337104661307373996
23402655 69 18341037546350469517
23552423 10 18261673791301910142
2748010 2 18122345949830801294
29004967 10 18261116274508342746
369184 2 18410007745279519867
5084963 1 18272931591968829434
528886 8 18411414046521495514
53812653 166 18271801393211472696

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.22
1.44
0.61
2.04
0.03
0
-0.19
0
-0.51
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.233

> <PUBCHEM_SHAPE_VOLUME>
111.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$