11127402
 OpenBabel05082101102D

 39 41  0  0  1  0  0  0  0  0999 V2000
    4.7266    0.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9945    1.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9945    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    1.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    0.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -0.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    1.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    1.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    2.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    2.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -1.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -0.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -2.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437   -0.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -0.2035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293    0.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    0.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  1  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  6  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 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>
11127402

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
332

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYMAAAAwQAAAAAAAAECAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAAAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,8<I>S</I>)-2,2,7,7-tetramethyltricyclo[6.2.1.0<SUP>1,6</SUP>]undec-5-ene

>  <PUBCHEM_IUPAC_NAME>
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CQUAYTJDLQBXCQ-NHYWBVRUSA-N

>  <PUBCHEM_XLOGP3_AA>
5

>  <PUBCHEM_EXACT_MASS>
204.187801

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC=C2C13CCC(C3)C2(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC=C2[C@@]13CC[C@@H](C3)C2(C)C)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>
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  5  6
2  16  6

$$$$
