ContaminantDB: Showing structure for CHEM046084: 1,4-dichloronaphthalene

15769
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -1.1177    3.1257   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -3.1261   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.7077    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.7075   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.3943    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.3945   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482    1.3946    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -1.3942   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    0.6954    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    0.6963    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -0.6954   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    2.4799    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -2.4794   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    1.2206    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -1.2219   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.2392    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -1.2381   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  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
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  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>
15769

> <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 0.18
7 -0.15
8 -0.15
9 -0.15

> <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>
00003D9900000001

> <PUBCHEM_MMFF94_ENERGY>
35.8477

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689996734817995036
10967382 1 18266741457505497127
12423570 1 17702939219469630775
12524768 44 18342463680828271014
13140716 1 18266457796622509370
13380535 76 17831856854921302553
16945 1 18410575089174311046
193761 8 15744442623875829796
20510252 161 18271804566912827112
20871998 184 18129104587609055454
21040471 1 18266458694302478176
2334 1 17978228592928297190
23402539 116 18271512178640339151
23552423 10 18044939214670500494
23559900 14 18343027658534066030
241688 4 18194400215195189624
2748010 2 18052535761960483884
5084963 1 18059007263894501520
528886 8 18411695521392672179
66348 1 18265332794105361792
81228 2 18340486763295417107

> <PUBCHEM_SHAPE_MULTIPOLES>
250.69
3.32
3.25
0.62
1.51
0
0
0
0
-1.72
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.738

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046084: 1,4-dichloronaphthalene

Structure for CHEM046084: 1,4-dichloronaphthalene