PC-Compounds ::= {
{
id {
id cid 5280789
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atoms {
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type planar
},
planar {
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planar {
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rtop 73,
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type planar
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planar {
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rtop 74,
rbottom 26,
parity opposite,
type planar
},
planar {
left 26,
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rtop 86,
rbottom 34,
parity opposite,
type planar
},
planar {
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rtop 82,
rbottom 30,
parity opposite,
type planar
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planar {
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type planar
},
planar {
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type planar
},
planar {
left 35,
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type planar
},
planar {
left 36,
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lbottom 40,
right 39,
rtop 95,
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parity opposite,
type planar
}
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coords {
{
type {
twod,
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units-unknown
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conformers {
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charge 0,
props {
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urn {
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datatype uint,
release "2021.10.14"
},
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urn {
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value fval { 11, 10, 2 }
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urn {
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urn {
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value sval "(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27
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},
value sval "(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octa
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{
urn {
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27
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},
{
urn {
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version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27
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},
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{
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},
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urn {
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urn {
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value sval "C40H58"
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urn {
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urn {
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},
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},
{
urn {
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},
value sval "CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/
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{
urn {
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},
value fval { 0, 10, 0 }
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urn {
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},
value sval "538.453851850"
}
},
count {
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atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 10,
bond-chiral-def 10,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}