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},
stereo {
tetrahedral {
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above 15,
top 17,
bottom 21,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
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above 14,
top 17,
bottom 22,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
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above 13,
top 16,
bottom 44,
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value binary '00000371F07C3C00000000000000000000001830000183060C103060
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value sval "bis[(3,5-didodecoxyphenyl)methyl]
73,74,75,76-tetrakis(4-tert-butylphenyl)-4,65-dioxo-3,66-dioxaheptatriacontac
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value sval "73,74,75,76-tetrakis(4-tert-butylphenyl)-4,65-dioxo-3,66-d
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value sval "bis[(3,5-didodecoxyphenyl)methyl]
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value sval "bis[(3,5-didodecoxyphenyl)methyl]
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value sval "bis[(3,5-didodecoxyphenyl)methyl]
73,74,75,76-tetrakis(4-tert-butylphenyl)-4,65-bis(oxidanylidene)-3,66-dioxahe
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value sval "73,74,75,76-tetrakis(4-tert-butylphenyl)-4,65-diketo-3,66-
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5=C(C6=CC=C(COC(=O)C7(C89C71C4=C7C%10=C%11C%12=C%13C%10=C%10C%14=C%15C%16=C%17
C22C33C%15=C%15C%18=C%14C%13=C%13C%18=C%14C%18=C%19C%20=C%21C%22=C%23C(=C%24C%
21=C%21C%20=C%20C%18=C%13C%12=C%20C%12=C%21C(=C%248)C4=C%11%12)C9=C(C%17=C1C7=
C%10%16)C2=C%23C1=C%22C%19=C%14C%15=C31)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCC
CCCCCCCCCC)C=C6)C(=C(C(=C5C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(
C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)OCCCCCCCCCCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC=C(C=C4)C
5=C(C6=CC=C(COC(=O)C7(C89C71C4=C7C%10=C%11C%12=C%13C%10=C%10C%14=C%15C%16=C%17
C22C33C%15=C%15C%18=C%14C%13=C%13C%18=C%14C%18=C%19C%20=C%21C%22=C%23C(=C%24C%
21=C%21C%20=C%20C%18=C%13C%12=C%20C%12=C%21C(=C%248)C4=C%11%12)C9=C(C%17=C1C7=
C%10%16)C2=C%23C1=C%22C%19=C%14C%15=C31)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCC
CCCCCCCCCC)C=C6)C(=C(C(=C5C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(
C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)OCCCCCCCCCCCC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 142, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2623.30053098"
}
},
count {
heavy-atom 200,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}