8257
  -OEChem-05211318443D

 16 15  0     0  0  0  0  0  0999 V2000
    1.0117   -0.1023    1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    0.0027    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    1.4756   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -0.8505   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -0.5759    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.0503   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    1.8294   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    1.6376   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    2.1151    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.4975   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.8294   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -1.8942   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -1.6182    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.2107    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -0.4825    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    1.0876   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8257

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
13 0.15
14 0.4
15 0.15
16 0.15
2 0.42
5 -0.29
6 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
3 2 3 4 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>
1

> <PUBCHEM_CONFORMER_ID>
0000204100000001

> <PUBCHEM_MMFF94_ENERGY>
8.9694

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 12252767970014748598
20096714 4 18117280474160800957
21040471 1 17845370127588324207
24536 1 18342458192250209847
29004967 10 18267889248913596414
5943 1 12654415719550889140

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.04
1.17
1
1.21
0.38
-0.22
-0.26
0.21
-0.32
0.26
-0.38
-0.07
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
210.958

> <PUBCHEM_SHAPE_VOLUME>
77.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$