62566
  -OEChem-09011509542D

 39 41  0     1  0  0  0  0  0999 V2000
    5.3212   -1.1530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6141   -0.4459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0283   -0.4459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3212    0.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7295   -0.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8676   -2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    0.2411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288   -1.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    0.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -2.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -2.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -1.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -2.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    0.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -2.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -2.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -1.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756    1.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891    1.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609    2.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    2.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -1.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -1.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    0.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    0.5180    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  6  1  0  0  0  0
  1 10  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  1  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  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 15  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>
62566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAABgAYMAAAAAAAAABgwAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQAAAAAAgAAAAAEAgMAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YIRAHEODBQONHI-ZQNQSHIBSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
204.187801

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35106

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC2(C1C3C2CCC3=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H]1CC[C@@]2([C@H]1[C@@H]3[C@H]2CCC3=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>
5

> <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  10  5
2  16  5
3  17  6
4  18  6
5  12  5

$$$$
