5281230
  -OEChem-04252405032D

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    3.0000   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -8.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0000  -10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660  -10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -8.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320  -10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -8.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -9.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880  -10.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675  -10.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3142    8.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157    7.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2573    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3503    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4651   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    0.5369    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  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  1  0  0  0
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  4  8  1  0  0  0  0
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 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
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 11 57  1  0  0  0  0
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 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 15  1  0  0  0  0
 14 61  1  0  0  0  0
 15 16  2  0  0  0  0
 15 62  1  0  0  0  0
 16 17  1  0  0  0  0
 16 63  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
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 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 20  1  0  0  0  0
 19 67  1  0  0  0  0
 20 25  2  0  0  0  0
 20 68  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 24  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  2  0  0  0  0
 24 73  1  0  0  0  0
 25 32  1  0  0  0  0
 25 77  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 31  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 33  2  0  0  0  0
 31 85  1  0  0  0  0
 32 34  2  0  0  0  0
 32 86  1  0  0  0  0
 33 35  1  0  0  0  0
 33 87  1  0  0  0  0
 34 37  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 88  1  0  0  0  0
 37 39  2  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8AAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAAAAAgAAIgAMAgAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-cyclohexene

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>)-6-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>,9<I>E</I>,11<I>E</I>,13<I>E</I>,15<I>E</I>,17<I>E</I>,19<I>E</I>)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene

> <PUBCHEM_IUPAC_NAME>
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-cyclohexene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-cyclohexene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WGIYGODPCLMGQH-GOXCNPTKSA-N

> <PUBCHEM_XLOGP3_AA>
14.6

> <PUBCHEM_EXACT_MASS>
536.438201786

> <PUBCHEM_MOLECULAR_FORMULA>
C40H56

> <PUBCHEM_MOLECULAR_WEIGHT>
536.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.438201786

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
10

> <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>
2  9  5

$$$$