67164
  -OEChem-04242409433D

 15 15  0     0  0  0  0  0  0999 V2000
   -1.7104   -0.0007   -0.2534 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    0.0007    0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    1.2118   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.2112   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    1.3707    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -1.3713    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    1.2436   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    2.0735    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -2.0723    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.2432   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    1.4192    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    2.3050   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -2.3059   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -1.4199    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.0011   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 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
M  END
> <PUBCHEM_COMPOUND_CID>
67164

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
15 0.36
2 -0.9
3 0.27
4 0.27
5 0.23
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0001065C00000001

> <PUBCHEM_MMFF94_ENERGY>
1.2143

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410865360344270852
18185500 45 17761770667962151231
20096714 4 16466153977198105306
21040471 1 18194117653729065181

> <PUBCHEM_SHAPE_MULTIPOLES>
122.35
1.8
1.74
0.69
0.28
0
0.02
0
0.09
-0.06
-0.06
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
214.841

> <PUBCHEM_SHAPE_VOLUME>
80.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$