12512
  -OEChem-05042414113D

 21 20  0     0  0  0  0  0  0999 V2000
    0.4494   -0.6036   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    0.8436   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -1.1567   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.8286    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    0.3906    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -0.2848   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    0.3204   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    1.0970   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    1.7992   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -1.8043    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -1.7938   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -0.7842   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    1.7840    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.0812    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    0.2941    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    1.0186   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    1.0177    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.4531    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -0.9286    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -0.9271   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12512

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000030E000000001

> <PUBCHEM_MMFF94_ENERGY>
19.0714

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18040711485050667615
21040471 1 17534882122606835196
24536 1 18131628950626700218
29004967 10 17489308645604306698
5084963 1 18334857242560641354
5460574 1 9223237347139387106
5943 1 14905630155174557633

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.05
1.08
1.07
2.54
0.08
-0.01
0.65
0
-0.49
0.01
-0.47
-0.39
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
246.453

> <PUBCHEM_SHAPE_VOLUME>
92

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$