Cannabis Compound Database: Showing structure for CDB006110 (1,1'-Binaphthalene, 3,3'-dimethyl-)

141868
  -OEChem-12282222323D

40 43  0     0  0  0  0  0  0999 V2000
    0.7052    0.1766    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -0.1762    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -0.4558   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    0.4556   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.0616   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    0.0615   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    1.1835    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -1.1826    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    1.5714    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -1.5705    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    0.9535    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -0.9531    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -1.4710   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    1.4702   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.6943   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.6937   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    2.6474    2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -2.6457    2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -2.0886   -1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    2.0873   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -1.7010   -1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    1.6997   -1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    1.6726    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -1.6685    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    1.2652    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241   -1.2620    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.8104   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    1.8094   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.4076   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787    0.4070   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    3.6228    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    2.6650    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    2.4902    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193   -3.2068    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -3.3670    2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -2.2101    3.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -2.8723   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    2.8706   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -2.1822   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    2.1805   -2.5774 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  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
141868

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 0.14
19 -0.15
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
37 0.15
38 0.15
39 0.15
40 0.15
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 3 5 7 9 11 rings
6 2 4 6 8 10 12 rings
6 3 5 13 15 19 21 rings
6 4 6 14 16 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
00022A2C00000001

> <PUBCHEM_MMFF94_ENERGY>
79.1922

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411700950220752662
10369192 42 17766010767405392680
10498660 4 17604426289352066045
11578080 2 18266481912627070841
11582403 64 17258993906221775569
11640471 11 15647344000027853303
11725454 13 18051373466427266496
11796584 16 17968663705710019106
12160290 23 17676483952488908043
12173636 292 17532360977442114133
12236239 1 15770060535774704251
12363563 72 17772754862418042606
12553582 1 17416705569799079102
12788726 201 17050784621035346890
13134695 92 17916869019870181932
13140716 1 17487615467239831266
13538477 17 16805317807940911153
13583140 156 18336248133644738186
13911987 19 17988077928476584176
15324884 4 18338517555049660452
15842332 3 15647047192033726691
16752209 62 17385722508901670539
17349148 13 17131252611542847530
1813 80 17608396819271911363
18186145 218 18337107861110841493
18219364 16 18059007401591904832
18915476 22 18059850705493569320
19930381 70 17701519917720690537
20465049 17 17191504504257438429
20600515 1 17750497633062557749
20645477 70 18060413625429529862
20715895 44 14494092513896188413
21304303 282 17257374042874890192
21639500 275 17703785955345160936
22112679 90 16225760830819785006
2255824 54 17275103959787986668
23419403 2 18270695236852285219
23526113 38 18269837523562670106
23557571 272 18260550064848946829
23559900 14 18114182995734991326
23598288 3 16370447748353033137
23598291 2 16056611974982793648
238 59 17916566700894983540
266924 78 17560239248808502092
469060 322 17693916893350700959
474 4 16915929859254503296
48014 12 14747117016936995593
57527293 21 17975695305232167530
57527295 17 18054502509089863735
6049 1 18338245941344306848
621550 5 18049763768540262954
6442390 28 17898020027753536049
7615 1 15770059436247259088
77492 1 15769781272685052168
81228 2 18041005068072818963
88987 49 17675917694661627833

> <PUBCHEM_SHAPE_MULTIPOLES>
452.75
7.28
2.61
2.56
0
0
-0.32
0
1.42
-0.01
-0.56
0.01
0
4.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.32

> <PUBCHEM_SHAPE_VOLUME>
221.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006110 (1,1'-Binaphthalene, 3,3'-dimethyl-)

Structure for CDB006110 (1,1'-Binaphthalene, 3,3'-dimethyl-)