578965
  -OEChem-12282222113D

 18 18  0     0  0  0  0  0  0999 V2000
   -1.6909    0.0015    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    1.1852    0.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -1.1864   -0.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    0.0008    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369    1.1779   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373   -1.1787    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.1497    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -1.1491   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -0.0010   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    1.9280    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    0.9247   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980    1.6232   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -1.9177   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -0.9256    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -1.6377    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    2.1122    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -2.1112   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.0016   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
578965

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.84
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.62
4 0.1
5 0.37
6 0.37
7 0.16
8 0.16
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0008D59500000002

> <PUBCHEM_MMFF94_ENERGY>
35.4504

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336822103898587315
12897270 3 18410291445254940309
14325111 11 18410855494604139592
19973954 147 18408887343126254781
21040471 1 18268427004826086764
23402655 69 18198327491116965485
23552423 10 18259707791417848798
2748010 2 18411982463878542404
29004967 10 18341897380921496234
5084963 1 18341898557658074353

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
3.62
1.5
0.65
0.77
0
0
0
0
0.2
0
0.09
0
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
343.366

> <PUBCHEM_SHAPE_VOLUME>
98.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$