9142
  -OEChem-05191318172D

 32 36  0     0  0  0  0  0  0999 V2000
    3.7841   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    3.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -3.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    3.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -3.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062   -2.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    2.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6 11  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9142

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
perylene

> <PUBCHEM_IUPAC_CAS_NAME>
perylene

> <PUBCHEM_IUPAC_NAME>
perylene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
perylene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
perylene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H

> <PUBCHEM_IUPAC_INCHIKEY>
CSHWQDPOILHKBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
252.0939

> <PUBCHEM_MOLECULAR_FORMULA>
C20H12

> <PUBCHEM_MOLECULAR_WEIGHT>
252.30928

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.0939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  6  8
1  7  8
10  20  8
11  18  8
12  17  8
13  20  8
14  19  8
15  17  8
16  18  8
2  4  8
2  5  8
2  8  8
3  5  8
3  9  8
4  10  8
4  6  8
5  12  8
6  11  8
7  14  8
7  16  8
8  13  8
8  15  8
9  19  8

$$$$