5976
  -OEChem-05241310173D

 12 11  0     0  0  0  0  0  0999 V2000
    0.0030   -0.0026    0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356    1.3409   -0.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.5563   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -0.7820   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -0.5807   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -1.5787    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    0.0269    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.8124    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -0.8138   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -0.3686    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    1.9190    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    1.3631   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5976

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.54
11 0.36
12 0.36
2 -0.72
3 0.27
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
0000175800000001

> <PUBCHEM_MMFF94_ENERGY>
6.1824

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8718835283652916534
20096714 4 17111845423484021013
21015797 1 9798817398765261506
5943 1 10858643709120090430

> <PUBCHEM_SHAPE_MULTIPOLES>
72.36
1.4
1.21
0.61
0.04
0.43
-0.01
-0.51
-0.08
-0.03
-0.08
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
115.936

> <PUBCHEM_SHAPE_VOLUME>
52.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$