93081
  -OEChem-08271502032D

 39 41  0     1  0  0  0  0  0999 V2000
    4.5981   -0.3914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7318   -0.8919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    1.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3356   -1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722   -1.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009   -0.5577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020   -2.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -2.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -2.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -3.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5716    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  4  1  0  0  0  0
  1  6  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  6  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  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>
93081

> <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>
AAADceBwAAAAAAAAAAAAAAAAGAAAAYAAAAAwYAAABgAAAADAAAAAGAAAAAAADwCAAAACAAAAAACAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQAAAAAAgAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FSRZGYRCMPZNJF-KHMAMNHCSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
204.187801

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35106

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C2C13C2C(=C)CC3)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)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>
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  6  6
2  16  6
3  17  5
4  12  5
5  11  6

$$$$
