Cannabis Compound Database: Showing structure for CDB005887 (9-Ethyl-10-methylanthracene)

12341314
  -OEChem-12282222003D

33 35  0     0  0  0  0  0  0999 V2000
   -0.0001    1.1739    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    0.4900    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.4904    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -0.9138   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -0.9134   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.5973   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    2.6698    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    1.1726    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.1736    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -1.5970   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -1.5960   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -3.0936   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    3.3878   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    0.4790    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.4805    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -0.9040   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -0.9024   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    3.0156    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    3.0167    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    2.2500    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    2.2510    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298   -2.6751   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -2.6740   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -3.5800    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -3.4649   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -3.4638   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    3.1342   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    4.4717   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    3.1333   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    1.0187    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.0207    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -1.4444   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -1.4423   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  2  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12341314

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.14
10 -0.15
11 -0.15
12 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
30 0.15
31 0.15
32 0.15
33 0.15
6 -0.14
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
6 1 2 3 4 5 6 rings
6 2 4 8 10 14 16 rings
6 3 5 9 11 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00BC504200000001

> <PUBCHEM_MMFF94_ENERGY>
67.7902

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411699893711772258
11132069 177 18342732992620941418
11680986 33 18050848020043572409
12032990 46 18411423911950766955
12403259 226 18340482245380244074
13132413 78 18412265077053618389
13140716 1 18339642248070829770
14178342 30 17836348716539885314
14223421 5 18050849918482543934
14614273 12 18120653530784441525
14790565 3 18338814384609255728
15196674 1 18412263938818375186
15536298 74 18273215300729570962
16945 1 17418374696541446987
193761 8 17690843363055644259
19591789 44 18411702088440502230
200 152 17988633121750113551
20510252 161 18272368616678446136
20511035 2 17769654531336940596
20588541 1 18340489967304096419
20739085 24 18193586443716038425
20905425 154 18052821342852557398
21029758 27 18261965144613763261
21267235 1 18412272739206773891
21421861 104 17755303366348167227
21501502 16 17906172849942165704
221490 88 18047756180994620939
2334 1 18411699915123207795
23402539 116 18271515459963743654
23419403 2 15614320301579364483
23463225 33 18410012130562454874
23559900 14 18272652334213426370
2748010 2 18411697690335306279
3071541 158 18335136552694870229
335352 9 17979637835922274975
34934 24 18410002234820661411
350125 39 17618513077328286288
43471831 8 18337107843899746282
5104073 3 18412545409505615114
528886 8 18412821378334173570
537710 114 18410300232610614156
589210 1 17690280413102158030
7364860 26 18124595546310959169
81228 2 18193009126928219760
8809292 202 18334863800627965243
90316 7 18189311559824433464
9709674 26 18342181102298588638

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
5.53
3.22
0.7
0
1.08
-0.05
-1.04
0.3
0
-0.62
0
0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.677

> <PUBCHEM_SHAPE_VOLUME>
175

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005887 (9-Ethyl-10-methylanthracene)

Structure for CDB005887 (9-Ethyl-10-methylanthracene)