PC-Compounds ::= {
{
id {
id cid 16129720
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
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18,
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20,
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70,
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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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
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41,
41,
42,
42,
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44,
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58,
58,
59,
61,
62,
62,
63,
64,
65,
67,
67,
69,
70,
73,
75,
76,
76,
77
},
aid2 {
31,
39,
32,
45,
34,
47,
33,
86,
36,
87,
41,
64,
40,
89,
39,
43,
90,
46,
91,
45,
61,
68,
59,
72,
48,
93,
47,
57,
95,
60,
96,
63,
97,
66,
98,
69,
99,
70,
100,
71,
101,
64,
68,
72,
73,
102,
74,
103,
75,
104,
77,
105,
78,
106,
32,
33,
79,
34,
80,
35,
81,
36,
82,
37,
40,
41,
83,
38,
39,
42,
43,
46,
84,
85,
44,
48,
46,
45,
50,
49,
57,
54,
67,
60,
88,
52,
55,
59,
56,
61,
54,
55,
63,
70,
68,
58,
72,
60,
62,
69,
66,
71,
65,
75,
66,
65,
76,
73,
92,
71,
74,
74,
77,
78,
94,
78
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double
}
},
stereo {
tetrahedral {
center 31,
above 1,
top 32,
bottom 33,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 31,
bottom 34,
below 80,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 31,
bottom 35,
below 81,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 32,
bottom 36,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 5,
top 34,
bottom 41,
below 83,
parity any,
type tetrahedral
}
},
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,
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86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106
},
conformers {
{
x {
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{ 2, 10, 0 }
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y {
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{ 26945, 10, -4 },
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{ 13452, 10, -4 },
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{ 6316, 10, -4 },
{ 291, 10, -2 },
{ 54525, 10, -4 },
{ 42689, 10, -4 },
{ 19283, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
aromatic,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
31,
32,
33,
34,
35,
35,
36,
37,
38,
40,
42,
42,
43,
44,
48,
49,
49,
50,
51,
51,
51,
52,
52,
53,
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54,
55,
56,
56,
57,
58,
59,
61,
62,
62,
63,
65,
67,
69,
70,
73,
75,
76,
77
},
aid2 {
61,
68,
59,
72,
1,
2,
4,
3,
37,
40,
5,
38,
43,
46,
44,
48,
46,
50,
57,
54,
67,
60,
52,
55,
59,
56,
61,
55,
63,
70,
68,
58,
72,
60,
69,
66,
71,
65,
75,
66,
76,
73,
71,
74,
74,
77,
78,
78
}
}
}
}
}
},
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 { 239, 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 "2021.10.14"
},
value ival 30
},
{
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 18
},
{
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 1
},
{
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 '00000371E07C3E000000000000000000000000000000000000003468
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},
{
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 "10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatet
racyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,11,17
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,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-do
decaene-8,14,26,31-tetrone"
},
{
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 "10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatet
racyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,11,17
,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015
,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-do
decaene-8,14,26,31-tetrone"
},
{
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 "10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatet
racyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hex
aen-14-yl)-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxahept
acyclo[25.8.0.02,7.015,20.021,30.024,29<
/SUP>.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dod
ecaene-8,14,26,31-tetrone"
},
{
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 "10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatet
racyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,11,17
,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015
,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-do
decaene-8,14,26,31-tetrone"
},
{
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 "10-[2,3,4,7,8,9,19-heptakis(oxidanyl)-12,17-bis(oxidanylid
ene)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen
-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecakis(oxidanyl)-9,13,25,32-tetraoxah
eptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,1
5,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone"
},
{
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 "10-(2,3,4,7,8,9,19-heptahydroxy-12,17-diketo-13,16-dioxate
tracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,11,1
7,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.01
5,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-d
odecaene-8,14,26,31-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-
21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)
25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17
(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41
-42,49-66H,4H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FESAEKUFXJFTFG-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 { 9, 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 "1084.06653947"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C48H28O30"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1084.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C
7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C9C(C1=C(C(=C(C(=C1C
(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C
7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C9C(C1=C(C(=C(C(=C1C
(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O"
},
{
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 { 522, 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 "1084.06653947"
}
},
count {
heavy-atom 78,
atom-chiral 5,
atom-chiral-def 0,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}