3014186
  -OEChem-04202408123D

 12 11  0     0  0  0  0  0  0999 V2000
   -1.1762    0.5135    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.3464    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.3342    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -0.3409   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    0.5080   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -0.9945    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -0.9813   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.1669    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    1.1433   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.8753    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    0.0348   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    0.0215    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3014186

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
7
5
6
8
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.18
10 0.4
11 0.36
12 0.36
2 -0.68
3 -0.82
4 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 2 donor

> <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>
002DFE2A00000002

> <PUBCHEM_MMFF94_ENERGY>
1.3729

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289438907509956
20096714 4 18410293652826133672
29004967 10 15052020077846600590
5460574 1 9223234048303745472

> <PUBCHEM_SHAPE_MULTIPOLES>
86.18
3.1
0.73
0.56
0.37
0.03
0
-0.38
-0.01
-0.05
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
142.501

> <PUBCHEM_SHAPE_VOLUME>
59.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$