7293
  -OEChem-05042407183D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.0046    1.3641   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -0.6502   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -0.6546   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.1339    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -0.0961    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -0.0972    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -1.6598   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -1.6638    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.0949   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -0.7331    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.9239    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    0.0120    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -0.7882   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    0.8782   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  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
M  END
> <PUBCHEM_COMPOUND_CID>
7293

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.73
3 -0.73
4 0.69
5 0.3
6 0.3
7 0.37
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
1 3 donor

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001C7D00000001

> <PUBCHEM_MMFF94_ENERGY>
0.5575

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.274

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223231844827293059
16714656 1 18413672391802062310
20096714 4 18267305520145604933
29004967 10 18335988626771566459
5460574 1 9223232944412897283

> <PUBCHEM_SHAPE_MULTIPOLES>
107.65
3.31
0.95
0.57
0.01
0.27
0
-0.44
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
189.479

> <PUBCHEM_SHAPE_VOLUME>
71.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$