Cannabis Compound Database: Showing structure for CDB005876 (1,2-Dimethylanthracene)

34455
  -OEChem-12282221593D

30 32  0     0  0  0  0  0  0999 V2000
    0.8114    0.3281   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.0705   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    0.8394   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.7326    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    1.1782   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    2.3181    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    1.5153   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -1.2439    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    0.5134   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271    0.9913   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -0.3866    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    2.2599   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -2.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -3.0005    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -2.0795    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    2.7731    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    2.6166   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    2.7738   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    2.5962   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -2.3181    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    1.1090    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -0.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    1.1088   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834    1.6594   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252   -0.7954    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34455

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
20 0.15
24 0.15
25 0.15
29 0.15
3 -0.14
30 0.15
6 -0.15
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 3 7 9 10 rings
6 1 2 4 5 6 8 rings
6 4 5 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000869700000001

> <PUBCHEM_MMFF94_ENERGY>
55.2363

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.274

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15672385026313087343
10608611 8 18409164402918744189
10616163 171 18340770450318019807
10967382 1 18410575071815106788
10980938 120 18410293579885581698
11132069 177 18411414007777060585
11471102 20 18410852140218798838
12251169 10 18410009939986650604
13140716 1 18193839468623294704
13221675 6 18410855455843932430
13380535 76 18409730668386568378
13897977 150 18410290315657604781
14144814 61 18410855430105608379
14325111 11 18410573981041236577
15196674 1 18410856525285397414
15219456 202 18410856538307520855
15442244 35 18195528086576559842
15536298 74 18342739585506646774
15775835 57 18409733945409302196
16945 1 18410855498899106886
17802600 8 18409725175081036381
18186145 218 18342743974810184053
18522853 276 18413387635454545768
200 152 18131344220381251493
20510252 161 18272371932197993809
20645477 70 18341892935651911823
21267235 1 18411146852432655551
21501502 16 18410572877239877319
221490 88 18336836363264187706
22854114 111 18409167714095624432
2334 1 18410575114965252805
23402539 116 18343293786337197951
23402655 69 18341889650223138573
23463225 33 18409166593093309973
23559900 14 18341891840862323986
2748010 2 18410294734999467943
296302 2 17530969093957074742
335352 9 18194965132291131319
34934 24 18411130316570883791
3545911 37 18411420604867952105
474 4 17531815791283940532
4990 188 18059867142723593814
5104073 3 18410011005149161947
53812653 166 18413385436737206400
58051976 378 18413387631148977141
69090 78 18342734126634901159
7364860 26 18342176670039401932
8809292 202 18260553367541927059
9709674 26 18411142445648776687

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
7.66
2.06
0.62
0.82
0.14
0
1
0
-0.56
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.707

> <PUBCHEM_SHAPE_VOLUME>
161.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005876 (1,2-Dimethylanthracene)

Structure for CDB005876 (1,2-Dimethylanthracene)