Showing structure for FDB011162 (Methoxypyrazine)

18467
  -OEChem-09042105123D

14 14  0     0  0  0  0  0  0999 V2000
   -1.8366    0.6570   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -1.0232    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    0.2935    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -1.3428   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -0.3805   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -0.3962   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    2.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -2.4006   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -0.6382   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -1.0107   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    0.0556   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -1.0104    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18467

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.15
11 0.15
2 -0.62
3 -0.62
4 0.39
5 0.16
6 0.16
7 0.16
8 0.28
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000482300000001

> <PUBCHEM_MMFF94_ENERGY>
24.6242

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341328886065075343
20096714 4 18411418444625957288
21040471 1 18266459987018997540
23552423 10 18117285752570177654
29004967 10 18335986384835457257
5084963 1 18412544310025466049

> <PUBCHEM_SHAPE_MULTIPOLES>
148.8
3.15
1.35
0.58
1.8
0.03
0
0.27
0
-0.39
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.53

> <PUBCHEM_SHAPE_VOLUME>
86.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI