6058
  -OEChem-04192421323D

 11 10  0     0  0  0  0  0  0999 V2000
    2.1080    0.1744    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -0.1066    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.5074   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -0.5752   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.1418    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    1.1482   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -1.2130   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.2133    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -0.6755   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    0.6228   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -0.9766    0.0003 H   0  0  0  0  0  0  0  0  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  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6058

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
10 0.36
11 0.18
2 -0.99
3 0.27
4 0.23
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
000017AA00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.6565

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288343717164769
16714656 1 18272371992211224782
20096714 4 18411138056466000024
21015797 1 9150297940037838947
5460574 1 9223234044082631200

> <PUBCHEM_SHAPE_MULTIPOLES>
81.19
2.78
0.78
0.62
0.2
0
0
-0.15
0
0.06
0
0.09
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
122.972

> <PUBCHEM_SHAPE_VOLUME>
60.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$