Cannabis Compound Database: Showing structure for CDB005880 (Ethylmethylphenanthrene)

85977003
  -OEChem-12282222003D

33 35  0     0  0  0  0  0  0999 V2000
    0.5213    0.2407    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    0.6916    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -1.1462    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.2140    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    1.1397    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    0.6880    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.6989   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -1.5979   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    0.2531    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -2.0445    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -1.5802    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    2.1554    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658    1.5864    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -1.1498   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.7989   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784    1.1220   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -0.2443   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.2142    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -2.6685   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    0.9710    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -0.5902    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -3.1171   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -2.3007    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    2.6171    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    2.4215    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    2.6448   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    2.6592    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -2.2138   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    0.0318   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.1050   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    1.6640   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040    1.8276   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511   -0.6065   -0.2170 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  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  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 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85977003

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.14
22 0.15
23 0.15
27 0.15
28 0.15
32 0.15
33 0.15
4 -0.14
5 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
6 1 2 3 4 10 11 rings
6 1 3 5 6 7 8 rings
6 6 7 13 14 16 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>
051FE7AB00000001

> <PUBCHEM_MMFF94_ENERGY>
56.7741

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16682035836320354423
10608611 8 18410005516571476729
10616163 171 18340486767838869263
10967382 1 18411416189583504154
10980938 120 18338515244594898498
11132069 177 18411693279446071977
11471102 20 18411413981975731654
12236239 1 17967530190825348352
12403259 415 18411693309891307217
12403814 3 17676483934771072813
12644460 14 18260832549053243418
13140716 1 18194955464636252666
13221675 6 18411979156716989451
13380535 76 18409729560232297547
14144814 61 18411979122573353723
14790565 3 18337117864390913028
14911166 2 18342182184951509452
15196674 1 18410854326299195075
15442244 35 18124031230583947819
15536298 74 18343018848417028862
15775835 57 18408606941738062510
1601671 61 18409730647338908940
16945 1 18411693322411802946
18186145 218 18131633395733475849
200 152 18060695100680488663
20510252 161 18200875080632146385
20645477 70 18270397183365674471
21267235 1 18411989087129881151
21501502 16 18337950086896353235
221490 88 18409736174545249979
22854114 111 18410289215934857041
23366157 5 17969789562245097906
23402539 116 18271517667260149887
23402655 69 18341889650275847045
23463225 33 18409727335639282435
23559900 14 18125997170576304858
25 1 18408601457297096450
2748010 2 17907014337304772610
296302 2 17603305955326907095
3004659 81 18335145259616777326
335352 9 18195243308785842535
350125 39 18410858759280743361
3545911 37 18411138030706674289
474 4 17531253902166127868
4990 188 17989214733083111596
5104073 3 18410572847127764371
57096353 35 18412538829789660511
69090 78 18271800237828288063
7364860 26 18343017770511937498
9709674 26 18411703188205279151

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
8.69
2.02
0.7
0
0.11
0.06
-1.92
1.16
0.24
-0.07
0.34
-0.06
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.129

> <PUBCHEM_SHAPE_VOLUME>
175.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005880 (Ethylmethylphenanthrene)

Structure for CDB005880 (Ethylmethylphenanthrene)