PC-Compounds ::= {
{
id {
id cid 9962735
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155
},
element {
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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 {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
23,
24,
24,
24,
25,
26,
27,
28,
29,
30,
30,
30,
30,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
52,
53,
53,
53,
54,
56,
56,
56,
57,
57,
57,
58,
58,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63
},
aid2 {
51,
142,
54,
62,
55,
63,
52,
143,
9,
16,
64,
65,
10,
15,
66,
67,
11,
19,
68,
69,
13,
18,
70,
71,
25,
72,
73,
27,
74,
75,
26,
76,
77,
14,
22,
78,
79,
29,
80,
81,
28,
82,
83,
25,
39,
26,
40,
20,
21,
84,
85,
27,
41,
28,
42,
34,
86,
87,
29,
43,
31,
44,
24,
31,
88,
89,
33,
90,
91,
92,
93,
94,
95,
96,
32,
35,
97,
98,
99,
34,
49,
38,
50,
100,
45,
101,
102,
37,
38,
103,
104,
46,
51,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
47,
124,
52,
56,
48,
57,
53,
125,
126,
127,
128,
129,
130,
131,
132,
54,
55,
58,
133,
134,
55,
135,
136,
137,
138,
139,
140,
59,
141,
60,
61,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
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single,
single,
single,
single,
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double,
single,
double,
single,
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double,
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single,
single,
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single,
single,
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single,
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double,
single,
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single,
single,
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single,
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single,
single,
single,
single,
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single,
double,
double,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 6,
lbottom 39,
right 25,
rtop 92,
rbottom 9,
parity opposite,
type planar
},
planar {
left 16,
ltop 5,
lbottom 40,
right 26,
rtop 93,
rbottom 11,
parity opposite,
type planar
},
planar {
left 18,
ltop 8,
lbottom 41,
right 27,
rtop 94,
rbottom 10,
parity opposite,
type planar
},
planar {
left 19,
ltop 7,
lbottom 42,
right 28,
rtop 95,
rbottom 14,
parity opposite,
type planar
},
planar {
left 21,
ltop 17,
lbottom 43,
right 29,
rtop 96,
rbottom 13,
parity opposite,
type planar
},
planar {
left 22,
ltop 12,
lbottom 44,
right 31,
rtop 99,
rbottom 23,
parity opposite,
type planar
},
planar {
left 32,
ltop 30,
lbottom 49,
right 34,
rtop 100,
rbottom 20,
parity opposite,
type planar
},
planar {
left 33,
ltop 24,
lbottom 50,
right 38,
rtop 105,
rbottom 36,
parity opposite,
type planar
},
planar {
left 45,
ltop 35,
lbottom 124,
right 47,
rtop 57,
rbottom 48,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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3,
4,
5,
6,
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8,
9,
10,
11,
12,
13,
14,
15,
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144,
145,
146,
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148,
149,
150,
151,
152,
153,
154,
155
},
conformers {
{
x {
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{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
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{ 2, 10, 0 },
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{ 25369, 10, -4 },
{ 31569, 10, -4 },
{ 4825, 10, -3 },
{ 5672, 10, -3 },
{ 5445, 10, -3 }
},
y {
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{ -1525, 10, -2 },
{ -1625, 10, -2 },
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{ -125, 10, -2 },
{ 175, 10, -2 },
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{ 125, 10, -2 },
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{ 25, 10, -2 },
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{ 506, 10, -2 },
{ 42131, 10, -4 },
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{ 1194, 10, -2 },
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{ 1106, 10, -2 },
{ 102131, 10, -4 },
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{ -994, 10, -2 },
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{ 153326, 10, -4 },
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{ -1294, 10, -2 },
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{ 142869, 10, -4 },
{ 1406, 10, -2 },
{ 132131, 10, -4 },
{ 1494, 10, -2 },
{ -1356, 10, -2 },
{ -1494, 10, -2 },
{ 162131, 10, -4 },
{ 1706, 10, -2 },
{ 172869, 10, -4 },
{ 172869, 10, -4 },
{ 1706, 10, -2 },
{ 162131, 10, -4 },
{ -1625, 10, -2 },
{ -1687, 10, -2 },
{ -1625, 10, -2 },
{ -172869, 10, -4 },
{ -1706, 10, -2 },
{ -162131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
37,
37,
46,
51,
52,
54
},
aid2 {
46,
51,
52,
54,
55,
55
}
}
}
}
}
},
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 { 16, 10, 2 }
},
{
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 4
},
{
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 2
},
{
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 31
},
{
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 '00000371F07C38000000000000000000000000000000000000003000
00000000000000010000001A00000800000C048098020206800006008002204200000208002020
000088000488880D272286311A80702325C0150BB807C0E0BC0EA1000108001840004200021000
308000000000000000'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 "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,
31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth
oxy-3-methyl-benzene-1,4-diol"
},
{
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 "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,
31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth
oxy-3-methylbenzene-1,4-diol"
},
{
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 "2-[(2E,6E,10E,14E,18E,2
2E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decame
thyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylben
zene-1,4-diol"
},
{
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 "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,
31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth
oxy-3-methylbenzene-1,4-diol"
},
{
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 "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,
31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth
oxy-3-methyl-benzene-1,4-diol"
},
{
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 "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,
31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth
oxy-3-methyl-hydroquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-1
7-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(
10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30
,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+
,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QNTNKSLOFHEFPK-UPTCCGCDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 202, 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 "864.69956141"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C59H92O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "865.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/
CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C"
},
{
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 { 589, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "864.69956141"
}
},
count {
heavy-atom 63,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 9,
bond-chiral-def 9,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}