579196
  -OEChem-06211620373D

 18 18  0     0  0  0  0  0  0999 V2000
    1.6743   -0.0067    0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    1.1867   -0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.0179   -0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    0.0148   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -1.1950   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    1.1642    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -1.1805    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -1.1182    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    1.1169   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -0.9598   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -1.6522   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -1.9323    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    1.5767    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    1.9379   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    0.9304    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -2.1243    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -2.0062    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    2.0437   -0.3751 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  4  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
  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  8  2  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>
579196

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
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 0.41
5 0.37
6 0.37
7 -0.15
8 0.16
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 2 4 cation
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>
0008D67C00000001

> <PUBCHEM_MMFF94_ENERGY>
35.9399

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.359

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18191298475792550545
12897270 3 18411421747524360348
14325111 11 18410855443085611557
14390081 3 18342736355548847952
16714656 1 18334861593199020895
19973954 147 18412265025645781976
21040471 1 18261954029338511045
23552423 10 18187368735462328342
2748010 2 18409449189098709007
29004967 10 18337959016091027282
369184 2 18412822499389040531
5084963 1 17895482418570537406

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
3.58
1.52
0.65
0.83
0
-0.01
-0.06
0
0.15
0
0.08
0.01
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
343.156

> <PUBCHEM_SHAPE_VOLUME>
97.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$