Cannabis Compound Database: Showing structure for CDB005896 (Benzo[ghi]fluoranthene)

9144
  -OEChem-10091911133D

28 32  0     0  0  0  0  0  0999 V2000
    0.0000    0.6971    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.0836    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -0.0836    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -1.4193    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -1.4193    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -2.3722   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -2.3722    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    2.6682   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    1.8590   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -0.5489   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -0.5489   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -1.9281   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.9280   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -3.4325   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -3.4326    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    3.7508   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    3.7507   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    2.3431   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    2.3430   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482   -0.2581   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -0.2581   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -2.6656   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -2.6654   -0.0003 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  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9144

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
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
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
5 1 2 3 4 5 rings
6 1 2 6 7 11 13 rings
6 1 3 6 8 12 14 rings
6 2 4 7 9 15 17 rings
6 3 5 8 10 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000023B800000001

> <PUBCHEM_MMFF94_ENERGY>
90.2647

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.902

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17907550573475009946
10411042 1 18410575084669217635
10493431 412 17838623253647341089
10967382 1 18050567644631347207
1100329 8 18195528086518836528
11578080 2 17273670213800065857
11680986 33 18411693279414709193
12553582 1 18410859862469965007
13140716 1 18266459991076510498
13583140 156 14117519796729942983
138480 1 14880034022316642369
14223421 5 18410572915704607456
14790565 3 18266482986332374244
15042514 8 17904764379879537898
15196674 1 18410855464423168077
15442244 35 18338797818977676874
16945 1 18410855464423129094
193761 8 18410575088958241092
19591789 44 17187292266219482297
20510252 161 18199183984134520096
20905425 154 18341337785348108780
21267235 1 18410865355733363938
21501502 16 18410577283691693676
23184049 29 18410291389357308686
2334 1 17978510067709842020
23366157 5 18113337531533393868
23419403 2 16249601498463816225
23463225 33 18409729599018514610
23559900 14 17982448193004058518
238 59 17185264122860142479
2748010 2 18411415115852229700
335352 9 18266458706923493493
34934 24 18264762160729891066
350125 39 18409736131701065365
352729 6 17689997830066082955
54173680 148 18266179418217375194
589210 1 18410573985151503105
7364860 26 18341050842962387034
8809292 202 18334580130975616307
9709674 26 18341613659709071078

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
4.97
3.38
0.62
0
0.74
0
-1.55
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.926

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005896 (Benzo[ghi]fluoranthene)

Structure for CDB005896 (Benzo[ghi]fluoranthene)