ContaminantDB: Showing structure for CHEM045269: o-fluoro-α,α,α-trichlorotoluene

68104
  -OEChem-10101916143D

15 15  0     0  0  0  0  0  0999 V2000
    2.1643    1.6871    0.8355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -1.1909    0.8185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    0.2173   -1.6953 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -2.1655    0.0159 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    0.2082    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -1.0006    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    1.4153   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    0.2138   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -1.0025    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    1.4134   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    0.2045    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    2.3825   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -1.9439    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    2.3527   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    0.2030    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68104

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.29
3 -0.29
4 -0.19
5 -0.14
6 0.19
7 -0.15
8 1.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00010A0800000001

> <PUBCHEM_MMFF94_ENERGY>
27.3579

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18129668637110663853
12716758 59 18339938107156635142
12932764 1 18410862065993727801
15775835 57 18335988588248865904
16945 1 18270964527307450937
20645464 45 18130223860544604632
20645476 183 17894925060696521991
20871998 184 17625823042883350175
21040471 1 18408888446732084453
23552423 10 18113057120949079874
23559900 14 18128544756925420014
2748010 2 18411135883122832053
3248919 1 17168141277782551857
369184 2 18340759412214632561
5084963 1 17749668493582817761
7364860 26 18341891879511508138
8030462 33 18333452066399708879

> <PUBCHEM_SHAPE_MULTIPOLES>
224.71
3.85
1.88
1.04
0.44
0.17
-0.37
-0.4
0.05
-0.15
0.35
-0.93
-0.08
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.982

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045269: o-fluoro-α,α,α-trichlorotoluene

Structure for CHEM045269: o-fluoro-α,α,α-trichlorotoluene