Showing structure for #

7929
  -OEChem-10201916033D

18 18  0     0  0  0  0  0  0999 V2000
   -1.2079   -0.3369    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.3365   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    1.0580    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.0583   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -1.0822   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.0820    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.1217    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    1.6128    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    1.6135    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.8417    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -0.5045   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.2975    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.0276   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -2.0252   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -0.5025   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -1.3014    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  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
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7929

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.15
11 0.15
12 0.15
2 -0.14
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 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>
00001EF900000001

> <PUBCHEM_MMFF94_ENERGY>
18.3641

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340472409746893970
14128692 85 18411144644787511742
18185500 45 18410012126125121195
21040471 1 17041479990573336805
23552423 10 18260272906356638158
241688 4 18409166580203373992
2748010 2 18410851066382048828
29004967 10 18263645241488758283

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
2.91
1.74
0.62
0
0.51
0
-1.43
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.122

> <PUBCHEM_SHAPE_VOLUME>
91.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xaface748>