6001
 OpenBabel05082101102D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.7841   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -0.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -0.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    2.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    1.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    3.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -1.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -3.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    4.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093   -3.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -4.0030    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  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  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 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6001

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
346

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAGAAAAAAADACAGAAyAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7,12-dimethylbenzo[a]anthracene

>  <PUBCHEM_IUPAC_CAS_NAME>
7,12-dimethylbenzo[a]anthracene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7,12-dimethylbenzo[a]anthracene

>  <PUBCHEM_IUPAC_NAME>
7,12-dimethylbenzo[a]anthracene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,12-dimethylbenzo[a]anthracene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,12-dimethylbenz[a]anthracene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ARSRBNBHOADGJU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.8

>  <PUBCHEM_EXACT_MASS>
256.125201

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H16

>  <PUBCHEM_MOLECULAR_WEIGHT>
256.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.125201

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

$$$$
