PC-Compounds ::= {
{
id {
id cid 16131433
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
38,
38,
39,
40,
40,
42,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47,
47,
49,
49,
49,
50,
51,
51,
54,
54,
55,
56,
56,
57,
57,
58,
59,
61,
61,
62,
62,
63,
63,
64,
65,
65,
66,
67,
67,
69,
69,
70,
71,
71,
72,
73,
75,
76,
76,
77
},
aid2 {
31,
36,
32,
41,
37,
42,
35,
52,
39,
49,
40,
59,
37,
42,
91,
41,
47,
93,
48,
94,
50,
95,
53,
98,
54,
66,
52,
55,
99,
53,
58,
101,
60,
102,
59,
64,
104,
68,
106,
66,
72,
107,
73,
108,
75,
109,
74,
110,
77,
111,
78,
112,
31,
32,
33,
79,
34,
37,
35,
80,
36,
39,
38,
41,
40,
81,
44,
42,
45,
43,
47,
82,
53,
46,
48,
48,
83,
51,
55,
50,
84,
85,
54,
86,
50,
56,
87,
88,
52,
57,
89,
90,
58,
61,
62,
60,
92,
60,
63,
64,
96,
65,
97,
67,
71,
68,
68,
100,
69,
70,
72,
70,
76,
75,
73,
103,
74,
74,
77,
78,
105,
78
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double
}
},
stereo {
tetrahedral {
center 30,
above 31,
top 32,
bottom 33,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 30,
bottom 34,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 30,
bottom 35,
below 80,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 4,
top 32,
bottom 40,
below 81,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 6,
top 35,
bottom 47,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 3,
top 8,
bottom 38,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 10,
top 40,
bottom 54,
below 86,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 5,
top 50,
bottom 56,
below 87,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 12,
top 46,
bottom 49,
below 88,
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,
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
},
conformers {
{
x {
{ 81131, 10, -4 },
{ 83223, 10, -4 },
{ 99928, 10, -4 },
{ 85554, 10, -4 },
{ 52745, 10, -4 },
{ 71175, 10, -4 },
{ 81776, 10, -4 },
{ 11574, 10, -3 },
{ 96884, 10, -4 },
{ 61239, 10, -4 },
{ 49149, 10, -4 },
{ 25695, 10, -4 },
{ 112343, 10, -4 },
{ 5634, 10, -3 },
{ 99147, 10, -4 },
{ 123905, 10, -4 },
{ 123425, 10, -4 },
{ 132153, 10, -4 },
{ 127369, 10, -4 },
{ 54538, 10, -4 },
{ 46026, 10, -4 },
{ 26159, 10, -4 },
{ 59622, 10, -4 },
{ 70984, 10, -4 },
{ 97388, 10, -4 },
{ 61264, 10, -4 },
{ 91053, 10, -4 },
{ 41261, 10, -4 },
{ 27559, 10, -4 },
{ 74563, 10, -4 },
{ 83223, 10, -4 },
{ 74563, 10, -4 },
{ 67193, 10, -4 },
{ 91884, 10, -4 },
{ 77341, 10, -4 },
{ 71244, 10, -4 },
{ 88292, 10, -4 },
{ 102299, 10, -4 },
{ 56912, 10, -4 },
{ 69098, 10, -4 },
{ 91884, 10, -4 },
{ 106356, 10, -4 },
{ 50768, 10, -4 },
{ 65295, 10, -4 },
{ 10636, 10, -3 },
{ 40033, 10, -4 },
{ 60713, 10, -4 },
{ 54988, 10, -4 },
{ 42036, 10, -4 },
{ 35637, 10, -4 },
{ 103849, 10, -4 },
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{ 38067, 10, -4 },
{ 11092, 10, -3 },
{ 122515, 10, -4 },
{ 63742, 10, -4 },
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{ 44031, 10, -4 },
{ 28133, 10, -4 },
{ 70432, 10, -4 },
{ 40062, 10, -4 },
{ 24164, 10, -4 },
{ 5396, 10, -3 },
{ 67339, 10, -4 },
{ 30128, 10, -4 },
{ 50868, 10, -4 },
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{ 34022, 10, -4 },
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{ 33143, 10, -4 },
{ 46277, 10, -4 },
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{ 66764, 10, -4 },
{ 51697, 10, -4 },
{ 22036, 10, -4 },
{ 5019, 10, -3 },
{ 24436, 10, -4 },
{ 117108, 10, -4 },
{ 129514, 10, -4 },
{ 18005, 10, -4 },
{ 136573, 10, -4 },
{ 125887, 10, -4 },
{ 82435, 10, -4 },
{ 43565, 10, -4 },
{ 36552, 10, -4 },
{ 2, 10, 0 },
{ 75078, 10, -4 },
{ 101553, 10, -4 },
{ 59415, 10, -4 },
{ 97123, 10, -4 },
{ 35201, 10, -4 },
{ 23429, 10, -4 }
},
y {
{ -38342, 10, -4 },
{ -8624, 10, -4 },
{ -39024, 10, -4 },
{ 2377, 10, -4 },
{ -19114, 10, -4 },
{ 11687, 10, -4 },
{ -45309, 10, -4 },
{ -27767, 10, -4 },
{ -4964, 10, -4 },
{ -1353, 10, -3 },
{ -54971, 10, -4 },
{ -25438, 10, -4 },
{ -47476, 10, -4 },
{ 9905, 10, -4 },
{ 11663, 10, -4 },
{ -2215, 10, -3 },
{ -34165, 10, -4 },
{ -12317, 10, -4 },
{ 6614, 10, -4 },
{ 14468, 10, -4 },
{ 1658, 10, -3 },
{ 18883, 10, -4 },
{ 28696, 10, -4 },
{ 52642, 10, -4 },
{ 29064, 10, -4 },
{ 54706, 10, -4 },
{ 48543, 10, -4 },
{ 59114, 10, -4 },
{ 43888, 10, -4 },
{ -23624, 10, -4 },
{ -28624, 10, -4 },
{ -13624, 10, -4 },
{ -30295, 10, -4 },
{ -23624, 10, -4 },
{ -3757, 10, -4 },
{ -39372, 10, -4 },
{ -37724, 10, -4 },
{ -23463, 10, -4 },
{ -29063, 10, -4 },
{ 1905, 10, -4 },
{ -13624, 10, -4 },
{ -31224, 10, -4 },
{ -37398, 10, -4 },
{ -47848, 10, -4 },
{ -14052, 10, -4 },
{ -36362, 10, -4 },
{ -3543, 10, -4 },
{ -46854, 10, -4 },
{ -17831, 10, -4 },
{ -26513, 10, -4 },
{ -4114, 10, -4 },
{ 2239, 10, -4 },
{ -37622, 10, -4 },
{ 994, 10, -4 },
{ -16449, 10, -4 },
{ -8652, 10, -4 },
{ 2428, 10, -4 },
{ -9651, 10, -4 },
{ 18376, 10, -4 },
{ -311, 10, -4 },
{ -625, 10, -4 },
{ -7501, 10, -4 },
{ 2581, 10, -3 },
{ 8553, 10, -4 },
{ 1678, 10, -4 },
{ 20453, 10, -4 },
{ 35319, 10, -4 },
{ 9705, 10, -4 },
{ 29963, 10, -4 },
{ 37396, 10, -4 },
{ 2349, 10, -3 },
{ 43168, 10, -4 },
{ 31178, 10, -4 },
{ 41084, 10, -4 },
{ 4735, 10, -3 },
{ 31969, 10, -4 },
{ 49592, 10, -4 },
{ 41849, 10, -4 },
{ -21109, 10, -4 },
{ -12776, 10, -4 },
{ -7267, 10, -4 },
{ 4204, 10, -4 },
{ -5348, 10, -3 },
{ -37883, 10, -4 },
{ -42545, 10, -4 },
{ -6357, 10, -4 },
{ -12861, 10, -4 },
{ -20837, 10, -4 },
{ 3808, 10, -4 },
{ -4531, 10, -4 },
{ -238, 10, -2 },
{ 8466, 10, -4 },
{ -16343, 10, -4 },
{ -60623, 10, -4 },
{ -30443, 10, -4 },
{ -1339, 10, -4 },
{ -12477, 10, -4 },
{ -51444, 10, -4 },
{ -19507, 10, -4 },
{ 2392, 10, -4 },
{ -7969, 10, -4 },
{ 12634, 10, -4 },
{ 17572, 10, -4 },
{ 22271, 10, -4 },
{ 27313, 10, -4 },
{ 19597, 10, -4 },
{ 57298, 10, -4 },
{ 33656, 10, -4 },
{ 60623, 10, -4 },
{ 47279, 10, -4 },
{ 60424, 10, -4 },
{ 39264, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
31,
32,
33,
33,
35,
36,
39,
40,
42,
43,
44,
45,
45,
47,
49,
50,
51,
55,
56,
56,
57,
58,
61,
62,
63,
63,
64,
65,
67,
69,
69,
70,
71,
72,
73,
75,
76,
77
},
aid2 {
33,
30,
2,
36,
39,
4,
44,
43,
6,
8,
48,
48,
51,
55,
10,
56,
12,
57,
58,
61,
62,
60,
60,
64,
65,
67,
71,
68,
68,
72,
70,
76,
75,
73,
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 { 247, 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 29
},
{
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 16
},
{
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 3
},
{
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 '00000371F07C3E000000000000000000000000000001200000003468
C1830000000048915400001A00000800000D54A09802300E80000600880220D208020208002420
000888014688C81D373686351E827921A5E0150FB987CBECFCCEA0000308001840004000061000
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 "20-(3,4-dihydroxyphenyl)-14-(3,4,5,11,17,18,19-heptahydrox
y-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-
10-yl)-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyc
lo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23
),24-heptaene-4-carboxylic acid"
},
{
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 "20-(3,4-dihydroxyphenyl)-14-(3,4,5,11,17,18,19-heptahydrox
y-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-
10-yl)-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyc
lo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23
),24-heptaene-4-carboxylic acid"
},
{
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 "20-(3,4-dihydroxyphenyl)-14-(3,4,5,11,17,18,19-heptahydrox
y-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15
,17-hexaen-10-yl)-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-penta
oxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaen
e-4-carboxylic acid"
},
{
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 "20-(3,4-dihydroxyphenyl)-14-(3,4,5,11,17,18,19-heptahydrox
y-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-
10-yl)-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyc
lo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23
),24-heptaene-4-carboxylic acid"
},
{
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 "20-[3,4-bis(oxidanyl)phenyl]-14-[3,4,5,11,17,18,19-heptaki
s(oxidanyl)-8,14-bis(oxidanylidene)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(
19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexakis(oxidanyl)-2,12,29-tris(oxi
danylidene)-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.
018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid"
},
{
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 "20-(3,4-dihydroxyphenyl)-14-(3,4,5,11,17,18,19-heptahydrox
y-8,14-diketo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen
-10-yl)-4,7,8,9,21,24-hexahydroxy-2,12,29-triketo-3,13,19,27,30-pentaoxaheptac
yclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(
23),24-heptaene-4-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C49H34O29/c50-15-2-1-10(3-17(15)52)37-21(56)4-11-
16(51)8-23-27(38(11)73-37)29-40-41(39-22(57)9-72-42(64)12-5-18(53)31(58)34(61)
24(12)25-13(43(65)74-39)6-19(54)32(59)35(25)62)76-44(66)14-7-20(55)33(60)36(63
)26(14)28-30(45(67)75-40)48(29,77-23)47(70)78-49(28,71)46(68)69/h1-3,5-8,21-22
,29,37,39-41,50-63,71H,4,9H2,(H,68,69)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MMIYRWRTSJNIBU-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 { 1, 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 "1086.11857504"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C49H34O29"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1086.8"
},
{
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(OC2=C1C(=CC3=C2C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C4(O3)
C(=O)OC7(C(=O)O)O)C(=O)O5)O)O)O)C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8
)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)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(OC2=C1C(=CC3=C2C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C4(O3)
C(=O)OC7(C(=O)O)O)C(=O)O5)O)O)O)C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8
)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)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 { 491, 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 "1086.11857504"
}
},
count {
heavy-atom 78,
atom-chiral 9,
atom-chiral-def 0,
atom-chiral-undef 9,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}