442409
  -OEChem-09011509522D

 39 41  0     1  0  0  0  0  0999 V2000
    2.9659   -0.4988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6639   -0.2400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0908    0.9671    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8320    0.0012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8364   -0.8088    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8646   -0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    2.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    1.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837   -0.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    1.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -1.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -1.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -0.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586   -1.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196   -0.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    2.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    3.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -0.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -1.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -2.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    3.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    2.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    1.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    0.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825   -2.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8607   -1.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048   -1.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -2.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041   -3.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -2.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  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 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  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 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 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>
442409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAABgAAAAAAAwYIEAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VLXDPFLIRFYIME-MWHZVNNOSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
204.187801

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35106

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2C3C1C2(CCC3C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC2C3C1[C@]2(CCC3C(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>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  6
2  5  3
3  8  3
4  9  3
5  11  3

$$$$
