ContaminantDB: Showing structure for CHEM046087: 1,2-dichloronaphthalene

16309
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -1.5970   -2.3968    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -0.0309   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -0.4348    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -0.7397    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    1.9310    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    0.2770    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    1.6097    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -1.1243   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    0.2085   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.9795    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.5019    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    2.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    2.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -1.9148   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    0.4578   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16309

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
5 0.18
6 -0.15
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 3 4 5 6 9 10 rings
6 3 4 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00003FB500000001

> <PUBCHEM_MMFF94_ENERGY>
35.465

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575093258379207
11132069 177 18339918311441364802
11206711 2 18264209106122735229
11471102 20 18410288103934076765
12032990 46 18409737248508334059
12382932 28 18340485672299896914
12423570 1 11968522065230725568
12524768 44 18341336621274957726
13380535 76 18412260640289130374
14325111 11 18338798918463060705
16945 1 18410575080505391584
17844478 74 18040161699446399453
193761 8 17906172107034194593
20201158 50 18410011030929598731
20510252 161 18201155438590552856
20588541 1 18412266146515948311
20871998 184 18201441414787844151
21501502 16 18265614475288163863
2334 1 17978229687949804834
23402539 116 18342443821120904175
23402655 69 18341322319651073333
23463225 33 18408886226223436404
23552423 10 18189336934295577852
23559900 14 18270966731591239606
2748010 2 18122905596906886220
5084963 1 18058162834701037803
528886 8 18411414050753146330
53812653 166 18199744907116858048
7364860 26 18343584066656579328
8809292 202 18334017215450661098

> <PUBCHEM_SHAPE_MULTIPOLES>
250.69
4.62
2.19
0.62
0.72
0.41
0
0.36
0
0.42
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.564

> <PUBCHEM_SHAPE_VOLUME>
136

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046087: 1,2-dichloronaphthalene

Structure for CHEM046087: 1,2-dichloronaphthalene