ContaminantDB: Showing structure for CHEM002042: Gyromitrin

9548611
  -OEChem-10171907153D

15 14  0     0  0  0  0  0  0999 V2000
   -2.8039   -0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.1100   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -0.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.2650   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -0.3674    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    1.9754   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    1.9753    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    1.3673   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -1.4577    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.0353   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -0.0352    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -1.7771   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  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
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548611

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
4
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 0.06
15 0.06
2 -0.3
3 -0.51
4 0.3
5 0.33
6 0.06
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0091B34300000001

> <PUBCHEM_MMFF94_ENERGY>
13.9167

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341320193082865096
16714656 1 18413671318039139263
21040471 1 17906171746135966720
23552423 10 18116157666767704342
23552449 1 18339358557160441476
29004967 10 18337676411617052043
5460574 1 9295291638173410594

> <PUBCHEM_SHAPE_MULTIPOLES>
128.23
4.16
1.12
0.58
1.5
0.48
0
-1.05
0
-0.39
0
0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
230.199

> <PUBCHEM_SHAPE_VOLUME>
83.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM002042: Gyromitrin

Structure for CHEM002042: Gyromitrin