ContaminantDB: Showing structure for CHEM046202: 1,6,7-trimethylnaphthalene

16732
  -OEChem-10201916083D

27 28  0     0  0  0  0  0  0999 V2000
    0.5383   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    0.9896    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -0.7592   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.6171   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712   -1.2709   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.4871    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.8504    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -1.7082    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    1.1869   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    1.3387    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -2.3761   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -2.3504   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    2.5630    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    2.9297    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617   -0.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -1.5670    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -1.5652   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -2.7526   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442    2.2824    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.8717   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    0.8702    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    2.0156    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -2.8518    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -2.8515   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -2.5789   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16732

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 0.14
11 0.14
12 -0.15
13 0.14
14 0.15
15 0.15
16 0.15
17 0.15
24 0.15
3 -0.14
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 6 7 rings
6 1 2 5 8 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000415C00000001

> <PUBCHEM_MMFF94_ENERGY>
40.32

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410289233320857197
10967382 1 18338797801692111173
11132069 177 18410849962876153616
11471102 20 18338230458266928949
12382932 28 18413385432220732112
12524768 44 18336828589235861526
12932764 1 17530960237824161571
13140716 1 18338516344032641067
13380535 21 18409740555532853709
13380535 76 18409162238028276274
13897977 150 18410570686838347845
14144814 61 18411136939600338929
14325111 11 18410575123386687649
14648413 74 18409450271393531353
15219456 202 18411420617710604033
15442244 35 18267867172839548427
15536298 74 18343582932521131298
15775835 57 18408892831872854540
16945 1 18338516335342394788
17844478 74 18114754840322745233
17990270 104 18410292506117383946
193761 8 18410856542539113127
19973954 147 18411139121253782121
20201158 50 18410290294056122210
20645477 70 18411975875953157183
21501502 16 18409446998649550635
2334 1 18410574015379914915
23402655 69 18341600483387528789
23463225 33 18409448068070020580
23552423 10 18335142020003244814
23559900 14 18269272366734647398
2748010 2 18410575084705309591
3312278 4 18412830195907319896
528886 8 18411414003466347032
53812653 166 18342452655900481872
63268167 104 18411141294512677825
7364860 26 18342737378136095178
7832392 63 18412545375325236809
8809292 202 18261680293887911562

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
4.99
2.3
0.62
1.55
0.52
0
0.07
0
-0.4
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.933

> <PUBCHEM_SHAPE_VOLUME>
138.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046202: 1,6,7-trimethylnaphthalene

Structure for CHEM046202: 1,6,7-trimethylnaphthalene