PC-Compounds ::= {
{
id {
id cid 11027681
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
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17,
18,
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20,
21,
22,
23,
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26,
27,
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36,
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51,
52,
53,
54,
55,
56,
57,
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61,
62,
63,
64,
65
},
element {
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
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c,
c,
c,
c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
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1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
38,
39,
39,
40,
41
},
aid2 {
2,
3,
4,
5,
6,
8,
10,
11,
13,
17,
7,
15,
16,
9,
12,
14,
13,
18,
14,
19,
16,
20,
10,
24,
21,
12,
22,
23,
29,
28,
17,
27,
26,
25,
30,
42,
31,
43,
32,
44,
39,
49,
33,
45,
34,
46,
40,
51,
36,
47,
35,
50,
38,
48,
37,
52,
41,
53,
41,
54,
37,
55,
35,
56,
34,
57,
58,
59,
38,
60,
62,
61,
40,
64,
65,
63
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
double,
double,
double,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
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22,
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24,
25,
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32,
33,
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35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
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{ 39902, 10, -4 },
{ 56082, 10, -4 },
{ 50478, 10, -4 },
{ 51089, 10, -4 },
{ 42992, 10, -4 },
{ 63843, 10, -4 },
{ 36167, 10, -4 },
{ 55786, 10, -4 },
{ 49838, 10, -4 },
{ 64109, 10, -4 },
{ 61029, 10, -4 },
{ 52992, 10, -4 },
{ 65524, 10, -4 },
{ 65438, 10, -4 },
{ 4074, 10, -3 },
{ 69361, 10, -4 },
{ 37646, 10, -4 },
{ 79951, 10, -4 },
{ 2574, 10, -3 },
{ 54107, 10, -4 },
{ 71703, 10, -4 },
{ 70824, 10, -4 },
{ 71164, 10, -4 },
{ 80258, 10, -4 },
{ 35204, 10, -4 },
{ 8043, 10, -3 },
{ 8477, 10, -3 },
{ 58339, 10, -4 },
{ 42784, 10, -4 },
{ 101154, 10, -4 },
{ 2, 10, 0 },
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{ 21418, 10, -4 },
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{ 99869, 10, -4 },
{ 109318, 10, -4 },
{ 56321, 10, -4 },
{ 71572, 10, -4 },
{ 8451, 10, -3 }
},
y {
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{ 7559, 10, -4 },
{ -13089, 10, -4 },
{ -7765, 10, -4 },
{ 1707, 10, -3 },
{ -19352, 10, -4 },
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{ 1707, 10, -3 },
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{ -18143, 10, -4 },
{ 6976, 10, -4 },
{ 26009, 10, -4 },
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{ 5694, 10, -4 },
{ -4345, 10, -4 },
{ -19098, 10, -4 },
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{ -17251, 10, -4 },
{ 1781, 10, -3 },
{ -24225, 10, -4 },
{ 28703, 10, -4 },
{ -25027, 10, -4 },
{ -4626, 10, -4 },
{ 13176, 10, -4 },
{ 25937, 10, -4 },
{ 40427, 10, -4 },
{ -31385, 10, -4 },
{ -9462, 10, -4 },
{ 9339, 10, -4 },
{ -7061, 10, -4 },
{ -24318, 10, -4 },
{ 11725, 10, -4 },
{ -9675, 10, -4 },
{ -2509, 10, -4 },
{ 40427, 10, -4 },
{ 32517, 10, -4 },
{ 14793, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
36,
39
},
aid2 {
13,
18,
14,
19,
16,
20,
10,
24,
21,
12,
22,
23,
29,
28,
17,
27,
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36,
35,
38,
37,
41,
41,
37,
35,
34,
38,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 852, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07C0000000000000000000000000000000183060C183060
C1830000183060015400001800000000000E008018003000800000008002204200000200002000
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200001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "dodecacyclo[13.13.6.68,22.115,22.02,7.09,14.016,21.023,28.
029,34.01,35.08,35.036,41]hentetraconta-2,4,6,9,11,13,16,18,20,23,25,27,29,31,
33,36,38,40-octadecaene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "dodecacyclo[13.13.6.68,22.115,22.02,7.09,14.016,21.023,28.
029,34.01,35.08,35.036,41]hentetraconta-2,4,6,9,11,13,16,18,20,23,25,27,29,31,
33,36,38,40-octadecaene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "dodecacyclo[13.13.6.68,22.115,22.02,7.09,14.016,21.023,28.029,34<
/SUP>.01,35.08,35.036,41]hentetraconta-2,4,6,
9,11,13,16,18,20,23,25,27,29,31,33,36,38,40-octadecaene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "dodecacyclo[13.13.6.68,22.115,22.02,7.09,14.016,21.023,28.
029,34.01,35.08,35.036,41]hentetraconta-2,4,6,9,11,13,16,18,20,23,25,27,29,31,
33,36,38,40-octadecaene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "dodecacyclo[13.13.6.68,22.115,22.02,7.09,14.016,21.023,28.
029,34.01,35.08,35.036,41]hentetraconta-2,4,6,9,11,13,16,18,20,23,25,27,29,31,
33,36,38,40-octadecaene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "dodecacyclo[13.13.6.68,22.115,22.02,7.09,14.016,21.023,28.
029,34.01,35.08,35.036,41]hentetraconta-2,4,6,9,11,13,16,18,20,23,25,27,29,31,
33,36,38,40-octadecaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C41H24/c1-2-14-26-25(13-1)37-27-15-3-5-17-29(27)3
9-33-21-9-7-19-31(33)38(26)32-20-8-10-22-34(32)40(41(37,38)39,30-18-6-4-16-28(
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},
{
urn {
label "InChIKey",
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datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UCZDRLAIZMPLNB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 91, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "516.187800766"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C41H24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "516.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C34C5=CC=CC=C5C67C38C2(C9=CC=CC=C96)C1=CC=CC
=C1C8(C1=CC=CC=C41)C1=CC=CC=C71"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C34C5=CC=CC=C5C67C38C2(C9=CC=CC=C96)C1=CC=CC
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},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "516.187800766"
}
},
count {
heavy-atom 41,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}