13894533
 OpenBabel05082101102D

 39 40  0  0  1  0  0  0  0  0999 V2000
    3.0000   -1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -0.8168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0003   -0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7323   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -1.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -0.3167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    0.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    0.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -2.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -1.8732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    0.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969   -1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    0.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    0.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969    1.6582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    1.6582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    2.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    2.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    2.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0013    0.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204   -1.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8673   -1.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404   -0.2798    0.0000 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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  6  0  0  0
  3  7  1  0  0  0  0
  3 17  1  6  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13894533

>  <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>
AAADceBwAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAACAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2Z,6Z,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,2Z,6Z,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>Z</I>,6<I>Z</I>,10<I>R</I>)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

>  <PUBCHEM_IUPAC_NAME>
(1S,2Z,6Z,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2Z,6Z,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2Z,6Z,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6-,12-10-/t13-,14+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
VPDZRSSKICPUEY-GQRSATBHSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
204.187801

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(=CC2C(C2(C)C)CC1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C/CC/C(=C\[C@H]2[C@H](C2(C)C)CC1)/C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187801

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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>
2  16  6
3  17  6

$$$$
