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787
  -OEChem-09032120383D

5  4  0     0  0  0  0  0  0999 V2000
    0.7247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -0.9070    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    0.7044    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    0.1688   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
787

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.3
2 -0.82
3 0.36
4 0.36
5 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
2

> <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>
0000031300000001

> <PUBCHEM_MMFF94_ENERGY>
-2.8025

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
260 1 8574713502791432449

> <PUBCHEM_SHAPE_MULTIPOLES>
30.31
1.03
0.5
0.5
0
0
0
0
0
-0.01
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
39.111

> <PUBCHEM_SHAPE_VOLUME>
25.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xab350ba0>