68424
  -OEChem-04262402473D

 15 14  0     0  0  0  0  0  0999 V2000
   -1.0753    1.0509    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.7785   -0.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -0.2249   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -1.1935    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.0446   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568    0.1014    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -0.7037   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -1.4545    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -2.1197    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -0.7587    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    1.7502   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    1.5531    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    0.8136   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -1.5642   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.6698   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  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
  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
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68424

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
14 0.37
15 0.37
2 -0.8
3 0.06
6 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <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>
00010B4800000001

> <PUBCHEM_MMFF94_ENERGY>
7.8621

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13023407496927132710
139733 1 11526787891604550978
20096714 4 18268167403922830724
21015797 1 8862951554060264708
21040471 1 17557434184313915409
24536 1 17917428666318545333
29004967 10 17603868944098486409
5943 1 14107026285134085486

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
2.03
1.29
0.83
0.21
0.05
0.04
0.03
-0.13
-0.43
0.14
0.07
-0.01
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
202.238

> <PUBCHEM_SHAPE_VOLUME>
73.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$