5280531
  -OEChem-05050814542D

 98 98  0     0  0  0  0  0  0999 V2000
    8.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660  -10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321  -10.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -8.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   10.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894  -10.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880  -10.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675  -11.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646  -11.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441  -10.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426  -10.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -9.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -9.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -8.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -7.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -8.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -7.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -9.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -8.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -8.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0497    5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8723    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2708    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7383    5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1369    6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1836    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157    7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0063    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4048    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6044    7.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0029    7.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3176    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1803    9.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7817    8.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    8.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8689    9.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -6.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0463   10.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6477   10.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4344   10.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613   11.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8144   11.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9081   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2881   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 36  1  0  0  0  0
  2 33  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 12  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 13  2  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 22  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 17  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 18  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 19  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 20  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 21  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 23  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 24  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  2  0  0  0  0
 23 25  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 26  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 28  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 30  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
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 27 81  1  0  0  0  0
 27 82  1  0  0  0  0
 28 31  1  0  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 29 32  1  0  0  0  0
 29 85  1  0  0  0  0
 30 33  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 31 90  1  0  0  0  0
 32 34  2  0  0  0  0
 32 91  1  0  0  0  0
 34 35  1  0  0  0  0
 34 92  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
803

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAAAAAADgCggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgIBBIAIQACEAAEgAAIoAOIyOCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester

> <PUBCHEM_IUPAC_NAME>
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester

> <PUBCHEM_NIST_INCHI>
InChI=1/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+

> <PUBCHEM_CACTVS_XLOGP>
11.3

> <PUBCHEM_EXACT_MASS>
524.459331

> <PUBCHEM_MOLECULAR_FORMULA>
C36H60O2

> <PUBCHEM_MOLECULAR_WEIGHT>
524.8604

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
524.459331

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

$$$$