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174
  -OEChem-10221910503D

10  9  0     0  0  0  0  0  0999 V2000
   -1.3915   -0.5796   -0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -0.5796    0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    0.5796    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.5796   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    1.4681   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    0.5356    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.4625    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    0.5540   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -0.5340   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -1.3546   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
174

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 0.4
2 -0.68
3 0.28
4 0.28
9 0.4

> <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>
4

> <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>
000000AE00000001

> <PUBCHEM_MMFF94_ENERGY>
2.1242

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288343648547523
21015797 1 9222967927677057348
5943 1 18120408434186028556

> <PUBCHEM_SHAPE_MULTIPOLES>
70.58
1.66
0.89
0.62
0
0.04
0
-0.37
0
0
0
0
0.05
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
114.781

> <PUBCHEM_SHAPE_VOLUME>
49.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa8443c2c>