ContaminantDB: Showing structure for CHEM046081: 1,5-dichloronaphthalene

15768
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -3.0336   -1.5378    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    1.5377   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    0.5428    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -0.2836   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    0.2836    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -1.8555   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    1.8557    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    1.0270   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -1.0271    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -2.7235   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    2.7236    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    1.2350   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -1.2351    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -3.1147   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    3.1145    0.0001 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  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15768

> <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 8 9 12 rings
6 3 4 6 7 10 11 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>
00003D9800000001

> <PUBCHEM_MMFF94_ENERGY>
35.8563

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194682806884586823
12423570 1 15610426496987229415
12524768 44 18192716643997490149
13140716 1 18338798909767287272
13380535 21 18340499858613934993
13897977 150 18410570648062485261
14614273 12 18260819402116398965
16945 1 18122626046049124359
17990270 104 18195808457831298678
193761 8 18338797797370757127
19973954 147 18339080363337758730
20511035 2 17912907410244170646
20588541 1 18193561296429136979
21501502 16 18410856516690116673
2334 1 18410574002331320327
23388829 49 18267583692292432613
23402539 116 18126274475086400254
23419403 2 16174449818586074105
23463225 33 18335134293757921520
23552423 10 18334860459127155702
23559900 14 17767127506684953150
241688 4 18409730621289296665
25 1 16530877180355640077
2748010 2 18410855447243260071
5084963 1 18130223761770867394
528886 8 18195522812303946866
53812653 166 18271523212063247369
66348 1 18338517409020772404
7364860 26 18270680840681078222

> <PUBCHEM_SHAPE_MULTIPOLES>
250.69
4.07
2.56
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.741

> <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 CHEM046081: 1,5-dichloronaphthalene

Structure for CHEM046081: 1,5-dichloronaphthalene