52789
  -OEChem-05191300063D

 15 14  0     0  0  0  0  0  0999 V2000
    0.7061   -0.6940    0.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -0.0387   -0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    0.0033   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    1.4544    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -0.7250    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -0.0095   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.9514   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    1.5216    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    2.0370   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -1.7597   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -0.2304   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -0.7465    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -1.6632   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -0.4715    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -0.1988   -1.1193 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 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52789

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.63
13 0.36
14 0.36
15 0.36
2 -0.72
3 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
3 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000CE3500000002

> <PUBCHEM_MMFF94_ENERGY>
-1.5696

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.55

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295298243717047847
16714656 1 18343871021388879310
20096714 4 17834115247367238936
21015797 1 9727050084502954583
21040471 1 17835237848586314872
29004967 10 18337676428770657915
5943 1 14073861935154662149

> <PUBCHEM_SHAPE_MULTIPOLES>
92.94
2
1.24
0.63
0.42
0.55
-0.01
-0.57
-0.03
-0.25
0.09
-0.04
0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
155.462

> <PUBCHEM_SHAPE_VOLUME>
64.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$