ContaminantDB: Showing structure for CHEM041792: 1,4-dichlorobenzene dihydrodiol

441228
  -OEChem-10012103423D

16 16  0     1  0  0  0  0  0999 V2000
    3.1088   -0.4020    0.4227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -0.3884   -0.4324 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    1.3808   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    1.3435    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9562   -0.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7671    0.9574    0.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4068   -0.3920    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -0.3870   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -1.5357    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -1.5327   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.6856    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    1.7064   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -2.4986    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -2.4926   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    2.2917   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    1.3998    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441228

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 -0.15
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.14
3 -0.68
4 -0.68
5 0.42
6 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0006BB8C00000001

> <PUBCHEM_MMFF94_ENERGY>
12.4585

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11820712522253928368
13024252 1 15068901893791344274
137420 1 13360454157547627564
14128692 85 18338508754746307487
14993402 34 18260268547028065022
16945 1 18338780273904377831
18185500 45 18410572902840966975
21040471 1 18048595120855467727
23235685 24 18410846664035334471
23402655 69 18123726705462220141
23552423 10 17971188377063190182
241688 4 17975977557455533362
2748010 2 18050566536487736302
29004967 10 17603589586466825794
5084963 1 18335138691403616322

> <PUBCHEM_SHAPE_MULTIPOLES>
197.8
3.62
1.62
0.96
0
0.04
-0.01
0.64
0.01
0.01
0.01
-0.01
-0.44
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.465

> <PUBCHEM_SHAPE_VOLUME>
120.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM041792: 1,4-dichlorobenzene dihydrodiol

Structure for CHEM041792: 1,4-dichlorobenzene dihydrodiol