Cannabis Compound Database: Showing structure for CDB005886 (Phenanthrene, trimethyl-)

34859
  -OEChem-12282222003D

33 35  0     0  0  0  0  0  0999 V2000
   -0.8633   -0.4197   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -0.6353   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.9093    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.4859    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    1.9877    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -1.4604   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    1.7792    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249    0.3088    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -1.9146   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    1.1536   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993   -1.2035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -0.9644   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    3.4124   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594    0.1040   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -2.0766   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -2.9304    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    1.4637   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    2.6508    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -2.8612   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    2.1602    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370   -2.0021   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -1.1085   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    3.6245    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    4.1221    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    3.6238   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258    0.3089   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -3.0738   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -3.2342    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -3.5295    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -3.2368   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    1.1325   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    2.0780   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.0781    0.8961 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  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  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
M  END
> <PUBCHEM_COMPOUND_CID>
34859

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 0.14
17 0.14
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
5 -0.14
6 -0.14
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 3 4 5 7 rings
6 1 3 6 10 11 14 rings
6 2 4 8 9 12 15 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>
0000882B00000001

> <PUBCHEM_MMFF94_ENERGY>
75.4011

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.272

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16392962796201319890
10608611 8 18339075999772500180
10616163 171 18339083799517616278
10967382 1 18338516446948111047
11132069 177 18410568526543534168
12382932 28 18411419531089347955
12553582 1 18338799017199523991
12730499 353 16747053278411575597
13027679 85 18340206422496306749
13132413 78 18268713985650366173
13140716 1 18267301126273002096
13583140 156 14189003415685933879
14178342 30 18125147488368150603
14223421 5 18339922623910406612
14790565 3 18195817271590078009
15196674 1 18410855460223243751
15442244 35 18193555554443088066
15536298 74 18342739611466237670
16945 1 18410573942381308132
193761 8 17473826122063368783
19591789 44 16539057533722382565
20510252 161 18199465467733184120
20588541 1 18411701010366125081
20739085 24 18048911552993455217
21029758 11 18341323479302746877
21267235 1 18410583867871699434
21501502 16 18339364037580493520
2334 1 17978511158721446336
23402539 116 18270950272284810471
23463225 33 18409449189204177942
23559900 14 18341325583968551730
238 59 16165497406013887453
2748010 2 18123465239777901940
3312278 4 18338802320034616912
335352 9 18194401082789132988
34934 24 18339354266229104279
350125 39 18194407684381090160
352729 6 17979071578923559393
427121 178 15765034514064676217
5104073 3 18410293601149286115
7364860 26 17979917442841743969
81228 2 18262524697264163736
8809292 202 18334861605994648402
9709674 26 18341334392466772382

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
5.64
3.27
0.62
1.25
0.68
0
-0.64
0
-0.55
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.885

> <PUBCHEM_SHAPE_VOLUME>
175

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005886 (Phenanthrene, trimethyl-)

Structure for CDB005886 (Phenanthrene, trimethyl-)