262
  -OEChem-10042217093D

 16 15  0     1  0  0  0  0  0999 V2000
   -0.7966    1.1912   -0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -1.1950   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    0.3485    0.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6818   -0.3432    0.3844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8419   -0.6480    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    0.6465    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    0.9848    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.9788    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -1.2302   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.1198    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.3355    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    0.1101    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    1.2443   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.3211    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    1.6371   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -0.6457   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  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>
262

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
15 0.4
16 0.4
2 -0.68
3 0.28
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000010600000004

> <PUBCHEM_MMFF94_ENERGY>
7.1363

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11167953441432159795
16714656 1 18195813087932384452
20096714 4 18131067181810508016
24536 1 17986383404193681104
29004967 10 18187654664404352419
5943 1 11015648351738658828

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.18
1.15
0.83
0
0
-0.05
0
0.36
0
-0.28
0
0
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
195.933

> <PUBCHEM_SHAPE_VOLUME>
74.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$