Livestock Metabolome Database: Showing structure for LMDB00985 (1,3-bis(Ethynylbenzene))

123130
  -OEChem-10111911283D

16 16  0     0  0  0  0  0  0999 V2000
   -1.2080   -0.0129    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.0128    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7104    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    1.3820    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.3821   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.0795   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.7266   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -0.7265   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -1.3272   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -1.3271   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.7992    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    1.9400   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    1.9403   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    3.1656   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -1.8590   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -1.8589   -0.0010 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 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  3  0  0  0  0
  8 10  3  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123130

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.07
10 -0.18
11 0.15
12 0.15
13 0.15
14 0.15
15 0.18
16 0.18
2 0.07
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.07
8 -0.07
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 9 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001E0FA00000001

> <PUBCHEM_MMFF94_ENERGY>
15.9016

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341600487233706650
12032990 46 18410577287981704515
14128692 85 18408328778313148868
161256 15 18338512049033845540
16945 1 18122062001032328680
20645477 70 18192985135879513015
20711985 344 17895742994479413997
20871998 184 18130221541314986598
20871998 22 18271817791117092318
21040471 1 17041761465639906629
21501925 9 18340196487862197042
23552423 10 18259989258036726964
241688 4 18408885105226851744
2748010 2 18339067250750239940
7364860 26 18198341964597394944

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.83
1.94
0.62
0
0.85
0
-3.7
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.854

> <PUBCHEM_SHAPE_VOLUME>
110.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00985 (1,3-bis(Ethynylbenzene))

Structure for LMDB00985 (1,3-bis(Ethynylbenzene))