PC-Compounds ::= {
{
id {
id cid 23584643
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
35,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
63,
64,
64,
65,
65,
65,
66,
66,
67,
68,
69,
69,
70,
71,
71,
72,
73,
74,
75,
76,
77,
77,
77,
78,
78,
78
},
aid2 {
33,
39,
34,
40,
35,
41,
36,
42,
43,
47,
44,
48,
45,
49,
46,
50,
51,
55,
52,
56,
53,
57,
54,
58,
59,
69,
60,
70,
61,
72,
62,
71,
19,
21,
23,
25,
20,
22,
24,
26,
20,
27,
28,
22,
29,
30,
24,
31,
32,
79,
80,
81,
82,
83,
84,
33,
85,
34,
86,
35,
87,
36,
88,
37,
89,
38,
90,
34,
36,
38,
91,
92,
43,
93,
94,
44,
95,
96,
45,
97,
98,
46,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
51,
109,
110,
52,
111,
112,
53,
113,
114,
54,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
59,
125,
126,
60,
127,
128,
61,
129,
130,
62,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
64,
67,
73,
68,
74,
66,
67,
75,
68,
76,
77,
78,
70,
75,
76,
72,
73,
74,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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,
single,
single,
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single,
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single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
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
},
conformers {
{
x {
{ 112518, 10, -4 },
{ 133771, 10, -4 },
{ 192879, 10, -4 },
{ 154928, 10, -4 },
{ 8704, 10, -3 },
{ 126916, 10, -4 },
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{ 712, 10, -2 },
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{ 166, 10, -1 },
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{ 11164, 10, -3 },
{ 104242, 10, -4 },
{ 99535, 10, -4 }
},
y {
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{ -31594, 10, -4 },
{ -11043, 10, -3 },
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{ -22066, 10, -4 },
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{ 80452, 10, -4 },
{ 52084, 10, -4 },
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{ 75342, 10, -4 },
{ 66984, 10, -4 },
{ 103826, 10, -4 },
{ 108533, 10, -4 },
{ 101135, 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
},
aid1 {
19,
19,
20,
21,
21,
22,
23,
23,
24,
27,
28,
29,
30,
31,
32,
33,
35,
37,
63,
63,
63,
64,
64,
65,
65,
65,
66,
66,
69,
69,
70,
71,
71,
72
},
aid2 {
20,
27,
28,
22,
29,
30,
24,
31,
32,
33,
34,
35,
36,
37,
38,
34,
36,
38,
64,
67,
73,
68,
74,
66,
67,
75,
68,
76,
70,
75,
76,
72,
73,
74
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 155, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07C3E000000000000000000000000000000000000003060
C1830000000000C15400001A00000000000E04A098023206C00004008002204200000208002020
000888000688880D262284311A823822A4C0110AA80780C0F00FE000030000104000C000060000
208000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,
65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,54.021
,61.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(
64),52,55,57,59,62-hexadecaene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,
65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,54.021
,61.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(
64),52,55,57,59,62-hexadecaene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,
65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.0
7,34.018,23.020,54.021,61.051
,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(2
3),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,
65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,54.021
,61.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(
64),52,55,57,59,62-hexadecaene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,
65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,54.021
,61.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(
64),52,55,57,59,62-hexadecaene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,
65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,54.021
,61.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(
64),52,55,57,59,62-hexadecaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C62H72O16/c1-41-43-33-53-56-36-46(43)42(2)45-35-5
5-54(34-44(41)45)72-26-18-64-10-14-68-22-30-76-58-38-50-51(39-59(58)77-31-23-6
9-15-11-65-19-27-73-55)61(3)47-7-5-6-8-48(47)62(50,4)52-40-60(78-32-24-70-16-1
2-66-20-28-74-56)57(37-49(52)61)75-29-21-67-13-9-63-17-25-71-53/h5-8,33-40H,9-
32H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PKRBSPBIXUNWMS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 88, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1072.48203620"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C62H72O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1073.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C=C3C4=CC2=C(C5=CC6=C(C=C15)OCCOCCOCCOC7=C(C=C8C(=C7
)C9(C1=CC=CC=C1C8(C1=CC(=C(C=C19)OCCOCCOCCO4)OCCOCCOCCO3)C)C)OCCOCCOCCO6)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C=C3C4=CC2=C(C5=CC6=C(C=C15)OCCOCCOCCOC7=C(C=C8C(=C7
)C9(C1=CC=CC=C1C8(C1=CC(=C(C=C19)OCCOCCOCCO4)OCCOCCOCCO3)C)C)OCCOCCOCCO6)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 148, 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 "1072.48203620"
}
},
count {
heavy-atom 78,
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
}
}
}