446973
  -OEChem-05072400353D

 16 15  0     1  0  0  0  0  0999 V2000
    1.2308    1.3113    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -0.2409    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.0141   -0.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3084   -0.5556    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.3505   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -0.8793    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.1131   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -1.5539   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -0.6862    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    1.3426    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    0.4678   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -1.8836   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -0.9605    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -0.4503   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.9324   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -0.3106    1.1555 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  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  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
  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>
446973

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
15 0.4
16 0.4
2 -0.68
3 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <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>
1

> <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>
0006D1FD00000001

> <PUBCHEM_MMFF94_ENERGY>
4.903

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222932782254936934
20096714 4 18341894150984802708
21040471 1 18265053724458036516
23552449 11 18337660966977959170
29004967 10 18341894039542584282
5460574 1 10159694690028677406

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.23
1.03
0.63
1.18
0.23
0.03
-0.58
-0.16
-0.43
-0.08
-0.03
0
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
192.941

> <PUBCHEM_SHAPE_VOLUME>
75.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$