PC-Compounds ::= {
{
id {
id cid 5281051
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
25,
26,
27,
49,
28,
50,
29,
51,
30,
52,
31,
53,
32,
54,
10,
11,
13,
12,
14,
15,
19,
16,
20,
17,
21,
18,
22,
16,
23,
24,
18,
27,
28,
25,
29,
26,
30,
25,
31,
26,
32,
33,
37,
34,
38,
35,
36,
33,
34,
35,
36,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 3489, 10, -3 },
{ 95494, 10, -4 },
{ 78136, 10, -4 },
{ 86657, 10, -4 },
{ 25501, 10, -4 },
{ 87654, 10, -4 },
{ 43263, 10, -4 },
{ 104039, 10, -4 },
{ 60688, 10, -4 },
{ 69348, 10, -4 },
{ 51588, 10, -4 },
{ 69508, 10, -4 },
{ 60688, 10, -4 },
{ 78008, 10, -4 },
{ 51507, 10, -4 },
{ 60528, 10, -4 },
{ 69348, 10, -4 },
{ 78008, 10, -4 },
{ 43194, 10, -4 },
{ 7828, 10, -3 },
{ 52105, 10, -4 },
{ 86603, 10, -4 },
{ 42357, 10, -4 },
{ 60789, 10, -4 },
{ 4345, 10, -3 },
{ 86737, 10, -4 },
{ 69447, 10, -4 },
{ 86716, 10, -4 },
{ 33932, 10, -4 },
{ 78781, 10, -4 },
{ 5197, 10, -3 },
{ 95427, 10, -4 },
{ 3351, 10, -3 },
{ 69977, 10, -4 },
{ 607, 10, -2 },
{ 95484, 10, -4 },
{ 42068, 10, -4 },
{ 52277, 10, -4 },
{ 28031, 10, -4 },
{ 70204, 10, -4 },
{ 60688, 10, -4 },
{ 100859, 10, -4 },
{ 35871, 10, -4 },
{ 41889, 10, -4 },
{ 48266, 10, -4 },
{ 49023, 10, -4 },
{ 46999, 10, -4 },
{ 5553, 10, -3 },
{ 78173, 10, -4 },
{ 92008, 10, -4 },
{ 2, 10, 0 },
{ 87929, 10, -4 },
{ 43204, 10, -4 },
{ 109438, 10, -4 }
},
y {
{ 17794, 10, -4 },
{ -17196, 10, -4 },
{ 32557, 10, -4 },
{ 27638, 10, -4 },
{ 3321, 10, -4 },
{ -32563, 10, -4 },
{ 32495, 10, -4 },
{ -2594, 10, -4 },
{ 2497, 10, -4 },
{ -2503, 10, -4 },
{ -2572, 10, -4 },
{ -12918, 10, -4 },
{ 12497, 10, -4 },
{ 2497, 10, -4 },
{ -12988, 10, -4 },
{ -18196, 10, -4 },
{ 17497, 10, -4 },
{ 12497, 10, -4 },
{ 2711, 10, -4 },
{ -17546, 10, -4 },
{ 17466, 10, -4 },
{ -2451, 10, -4 },
{ -17969, 10, -4 },
{ -28611, 10, -4 },
{ 12624, 10, -4 },
{ -12367, 10, -4 },
{ 27609, 10, -4 },
{ 17638, 10, -4 },
{ -2058, 10, -4 },
{ -27952, 10, -4 },
{ 27578, 10, -4 },
{ 2488, 10, -4 },
{ -12468, 10, -4 },
{ -33522, 10, -4 },
{ 32683, 10, -4 },
{ 126, 10, -2 },
{ -27965, 10, -4 },
{ -33859, 10, -4 },
{ -15369, 10, -4 },
{ -39717, 10, -4 },
{ 38883, 10, -4 },
{ 15691, 10, -4 },
{ -27786, 10, -4 },
{ -34162, 10, -4 },
{ -28144, 10, -4 },
{ -28581, 10, -4 },
{ -37113, 10, -4 },
{ -39136, 10, -4 },
{ 38757, 10, -4 },
{ 3077, 10, -3 },
{ 462, 10, -4 },
{ -38757, 10, -4 },
{ 38695, 10, -4 },
{ 455, 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
},
aid1 {
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
27,
28,
29,
30,
31,
32
},
aid2 {
10,
11,
13,
12,
14,
15,
19,
16,
20,
17,
21,
18,
22,
16,
23,
24,
18,
27,
28,
25,
29,
26,
30,
25,
31,
26,
32,
33,
34,
35,
36,
33,
34,
35,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 981, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E0783C000000000000000000000000000000000000003060
C1830000000000C15400001A00000800000C048098003206C00002008802A05200000200002420
000088010608C808273682151280714025E015089907C8ECF4CEE000030800180000C000061000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-octacyclo[13.11
.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,1
6,18,21,23,25-tridecaene-9,20-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.
1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16
,18,21,23,25-tridecaene-9,20-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.
1.12,10.03,8.04,25.019,27.021
,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25
-tridecaene-9,20-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.
1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16
,18,21,23,25-tridecaene-9,20-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,24-dimethyl-7,11,13,16,18,22-hexakis(oxidanyl)octacyclo[
13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12
,14(28),15(27),16,18,21,23-tridecaene-9,20-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-octacyclo[13.11
.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,1
6,18,21,23,25-tridecaene-9,20-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20
-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(1
7)27(23)28/h3-6,31-36H,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BTXNYTINYBABQR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 69, 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 "504.08451746"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H16O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "504.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=C2C3=C4C5=C(C(=CC(=C5C2=O)O)O)C6=C7C4=C8C(=C13)C(=
CC(=C8C(=O)C7=C(C=C6O)O)O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=C2C3=C4C5=C(C(=CC(=C5C2=O)O)O)C6=C7C4=C8C(=C13)C(=
CC(=C8C(=O)C7=C(C=C6O)O)O)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 156, 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 "504.08451746"
}
},
count {
heavy-atom 38,
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
}
}
}