66460
  -OEChem-04262412233D

 21 20  0     0  0  0  0  0  0999 V2000
   -1.2028    0.1864    0.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    0.1646   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -1.8619   -0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.5495   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    1.4833    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -0.3987   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.4164    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.3922   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    1.5660    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728    2.2903   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    1.6302    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -1.0645   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    0.3776   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -0.9722    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    0.3693    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -1.0459   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -1.0186    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    2.2525   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937    1.5572   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342    1.3410   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -2.2085   -0.1373 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  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66460

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.79
2 -0.79
21 0.4
3 -0.85
4 0.55
5 0.37
6 0.37
7 0.37
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 donor
4 1 2 3 4 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001039C00000003

> <PUBCHEM_MMFF94_ENERGY>
29.1634

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341050701181110449
20096714 4 18262244420730670756
21040471 1 18412549842032903534
23552423 10 18338805502626774655
24536 1 18337402568696947441
29004967 10 15864074234995939512
5084963 1 18260543420260200912

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
3.03
1.61
0.8
0.11
0.01
0
-0.01
-0.08
0.01
0.02
-0.08
0.21
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.1

> <PUBCHEM_SHAPE_VOLUME>
96.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$