67446
  -OEChem-05092403442D

 46 55  0     0  0  0  0  0  0999 V2000
    4.7177    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498    1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917    0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -3.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4396    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    1.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656   -1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    0.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -3.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    3.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256   -0.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -1.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693   -3.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    3.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    1.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -3.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537   -3.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    3.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 11 21  1  0  0  0  0
 12 20  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 29  1  0  0  0  0
 16 26  1  0  0  0  0
 16 30  1  0  0  0  0
 17 27  1  0  0  0  0
 17 31  1  0  0  0  0
 18 28  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  2  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 36  1  0  0  0  0
 23 27  2  0  0  0  0
 23 37  1  0  0  0  0
 24 28  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 30  2  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 32  2  0  0  0  0
 31 45  1  0  0  0  0
 32 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67446

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB8AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ovalene

> <PUBCHEM_IUPAC_CAS_NAME>
ovalene

> <PUBCHEM_IUPAC_NAME_MARKUP>
ovalene

> <PUBCHEM_IUPAC_NAME>
ovalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ovalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ovalene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H

> <PUBCHEM_IUPAC_INCHIKEY>
LSQODMMMSXHVCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10

> <PUBCHEM_EXACT_MASS>
398.109550447

> <PUBCHEM_MOLECULAR_FORMULA>
C32H14

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C3C4=C1C=CC5=CC6=C7C8=C(C=CC9=C8C1=C(C=C9)C=C(C3=C1C7=C54)C=C2)C=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C3C4=C1C=CC5=CC6=C7C8=C(C=CC9=C8C1=C(C=C9)C=C(C3=C1C7=C54)C=C2)C=C6

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.109550447

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  2  8
1  3  8
1  5  8
10  18  8
11  19  8
11  21  8
12  20  8
12  22  8
13  19  8
13  23  8
14  20  8
14  24  8
15  25  8
15  29  8
16  26  8
16  30  8
17  27  8
17  31  8
18  28  8
18  32  8
2  4  8
2  6  8
21  25  8
22  26  8
23  27  8
24  28  8
29  30  8
3  11  8
3  7  8
31  32  8
4  12  8
4  8  8
5  13  8
5  9  8
6  10  8
6  14  8
7  15  8
7  8  8
8  16  8
9  10  8
9  17  8

$$$$