PC-Compounds ::= {
{
id {
id cid 16131909
},
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,
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45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
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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
},
element {
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,
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,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
31,
31,
32,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
45,
46,
46,
47,
47,
48,
48,
49,
50,
50,
51,
51,
52,
53,
55,
55,
57,
57,
58,
58,
60,
60,
61,
61,
62,
62,
63,
63,
64,
65,
66,
66,
67,
67,
68
},
aid2 {
18,
22,
28,
87,
30,
93,
32,
94,
43,
49,
33,
95,
44,
53,
54,
101,
56,
102,
59,
103,
64,
107,
65,
108,
69,
109,
17,
18,
20,
70,
16,
19,
23,
71,
21,
24,
72,
19,
22,
26,
73,
25,
21,
27,
28,
29,
31,
32,
35,
36,
30,
74,
37,
38,
33,
75,
34,
30,
76,
39,
77,
41,
34,
78,
47,
79,
48,
80,
50,
81,
51,
82,
44,
45,
42,
43,
55,
83,
45,
84,
46,
49,
57,
85,
52,
86,
52,
53,
54,
88,
54,
89,
58,
56,
90,
56,
91,
92,
59,
60,
61,
62,
63,
59,
96,
65,
97,
64,
98,
66,
99,
67,
100,
68,
68,
69,
104,
69,
105,
106
},
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,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 17,
top 18,
bottom 20,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 16,
top 23,
bottom 19,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 24,
bottom 21,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 14,
bottom 26,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 42,
top 43,
bottom 55,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 5,
top 40,
bottom 57,
below 85,
parity clockwise,
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,
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,
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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,
107,
108,
109
},
conformers {
{
x {
{ 68182, 10, -4 },
{ 76575, 10, -4 },
{ 104197, 10, -4 },
{ 103744, 10, -4 },
{ 138473, 10, -4 },
{ 43574, 10, -4 },
{ 109565, 10, -4 },
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{ 57348, 10, -4 },
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{ 2, 10, 0 },
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{ 176471, 10, -4 },
{ 160676, 10, -4 },
{ 145822, 10, -4 },
{ 175529, 10, -4 },
{ 186779, 10, -4 }
},
y {
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{ -45953, 10, -4 },
{ -29136, 10, -4 },
{ 43859, 10, -4 },
{ -1963, 10, -4 },
{ 17035, 10, -4 },
{ 29382, 10, -4 },
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{ -31704, 10, -4 },
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{ -14475, 10, -4 },
{ -6657, 10, -4 },
{ -38937, 10, -4 },
{ -1225, 10, -3 },
{ 2353, 10, -4 },
{ -29959, 10, -4 },
{ -30649, 10, -4 },
{ -13082, 10, -4 },
{ 3097, 10, -4 },
{ -44871, 10, -4 },
{ -40352, 10, -4 },
{ -2694, 10, -4 },
{ -1958, 10, -3 },
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{ 31, 10, -2 },
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{ -2151, 10, -3 },
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{ 19625, 10, -4 },
{ 1211, 10, -3 },
{ 38782, 10, -4 },
{ -37678, 10, -4 },
{ -20455, 10, -4 },
{ 12292, 10, -4 },
{ 25179, 10, -4 },
{ 20372, 10, -4 },
{ 19592, 10, -4 },
{ -28539, 10, -4 },
{ 39537, 10, -4 },
{ 4173, 10, -3 },
{ 34928, 10, -4 },
{ 19759, 10, -4 },
{ 1085, 10, -3 },
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{ -6452, 10, -4 },
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{ -36865, 10, -4 },
{ -27204, 10, -4 },
{ -17974, 10, -4 },
{ -51052, 10, -4 },
{ 1851, 10, -4 },
{ 10509, 10, -4 },
{ 10152, 10, -4 },
{ -2023, 10, -4 },
{ -444, 10, -2 },
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{ 28593, 10, -4 },
{ -219, 10, -2 },
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{ -642, 10, -3 },
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{ -42691, 10, -4 },
{ -14788, 10, -4 },
{ 8714, 10, -4 },
{ -52137, 10, -4 },
{ -33681, 10, -4 },
{ 38, 10, -2 },
{ 47775, 10, -4 },
{ 2518, 10, -3 },
{ 10746, 10, -4 },
{ 53638, 10, -4 },
{ 26282, 10, -4 },
{ 34504, 10, -4 },
{ -32496, 10, -4 },
{ 4392, 10, -3 },
{ 57243, 10, -4 },
{ 29887, 10, -4 },
{ -2876, 10, -4 },
{ -11785, 10, -4 },
{ 6034, 10, -4 },
{ 52137, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
14,
15,
16,
17,
17,
18,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
29,
31,
32,
33,
35,
36,
37,
38,
39,
40,
41,
42,
42,
43,
44,
46,
46,
47,
48,
49,
50,
51,
53,
55,
55,
57,
57,
58,
60,
61,
62,
63,
64,
65,
66,
67
},
aid2 {
44,
53,
70,
71,
24,
19,
22,
26,
25,
21,
27,
28,
29,
31,
32,
35,
36,
30,
37,
38,
33,
34,
30,
39,
41,
34,
47,
48,
50,
51,
45,
55,
45,
46,
49,
57,
52,
52,
53,
54,
54,
58,
56,
56,
59,
60,
61,
62,
63,
59,
65,
64,
66,
67,
68,
68,
69,
69
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 172, 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 13
},
{
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 10
},
{
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 6
},
{
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 '00000371F07C3C000000000000000000000000000001224480003060
C183060000004891F400001A00000800000D14A098023006C00006408802A05200020208002420
000888014688C80D273286351A827923A5C0150BB987CAECFCCEA1000308001840004200061000
308000000000000000'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 "(1S,8S,9R,16S)-9-[5-[(7S,8S)-8-(3,5-dihydroxyphenyl)-4-hyd
roxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e]benzofuran-2-yl]-2-hydroxy-phen
yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7
),3,5,10(17),11,13-hexaene-4,6,12-triol"
},
{
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 "(1S,8S,9R,16S)-9-[5-[(7S,8S)-8-(3,5-dihydroxyphenyl)-4-hyd
roxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e]benzofuran-2-yl]-2-hydroxypheny
l]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7)
,3,5,10(17),11,13-hexaene-4,6,12-triol"
},
{
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 "(1S,8S,9R,16S)-9-[5-[(7S,8S)-8-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydro
furo[3,2-e][1]benzofuran-2-yl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-o
xatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17)
,11,13-hexaene-4,6,12-triol"
},
{
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 "(1S,8S,9R,16S)-9-[5-[(7S,8S)-8-(3,5-dihydroxyphenyl)-4-hyd
roxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e][1]benzofuran-2-yl]-2-hydroxyph
enyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2
(7),3,5,10(17),11,13-hexaene-4,6,12-triol"
},
{
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 "(1S,8S,9R,16S)-9-[5-[(7S,8S)-8-[3,5-bis(oxidanyl)phenyl]-7
-(4-hydroxyphenyl)-4-oxidanyl-7,8-dihydrofuro[3,2-e][1]benzofuran-2-yl]-2-oxid
anyl-phenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]hept
adeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol"
},
{
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 "(1S,8S,9R,16S)-9-[5-[(7S,8S)-8-(3,5-dihydroxyphenyl)-4-hyd
roxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e]benzofuran-2-yl]-2-hydroxy-phen
yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7
),3,5,10(17),11,13-hexaene-4,6,12-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C56H40O13/c57-30-8-1-25(2-9-30)47-49(38-20-36(63)
22-45-51(38)53(39-19-35(62)21-42(65)50(39)47)55(68-45)27-5-12-32(59)13-6-27)37
-17-28(7-14-41(37)64)44-23-40-52-46(24-43(66)56(40)67-44)69-54(26-3-10-31(58)1
1-4-26)48(52)29-15-33(60)18-34(61)16-29/h1-24,47-49,53-55,57-66H/t47-,48+,49+,
53+,54-,55-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KYCWATKXJOSHQR-KPXHRNBCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 96, 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 "920.24689133"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C56H40O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "920.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2
C(=CC(=C6)O)O)C7=C(C=CC(=C7)C8=CC9=C(O8)C(=CC1=C9C(C(O1)C1=CC=C(C=C1)O)C1=CC(=
CC(=C1)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5
=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C8=CC9=C(O8)C(=CC1=C9[C@@H]([C@H
](O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)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 "2021.05.07"
},
value fval { 234, 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 "920.24689133"
}
},
count {
heavy-atom 69,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}