PC-Compounds ::= {
{
id {
id cid 71627301
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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
},
charge {
{
aid 16,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
36,
36,
37,
38,
38,
40,
40,
41,
41,
41,
42,
43,
43,
43,
44,
44,
45,
46,
46,
46,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
52,
53,
53,
53,
54,
54,
54,
55,
56,
56,
57,
57,
58
},
aid2 {
21,
22,
21,
23,
18,
29,
20,
88,
29,
36,
34,
44,
35,
98,
39,
53,
37,
101,
44,
50,
39,
45,
47,
49,
111,
55,
114,
17,
32,
33,
66,
18,
19,
59,
22,
60,
21,
61,
62,
24,
25,
28,
63,
30,
64,
24,
26,
65,
67,
68,
27,
39,
69,
27,
37,
38,
41,
70,
71,
31,
72,
73,
74,
75,
35,
76,
77,
78,
79,
80,
81,
82,
83,
35,
36,
84,
85,
43,
86,
40,
42,
87,
42,
45,
89,
90,
91,
47,
92,
93,
94,
46,
95,
51,
48,
96,
97,
52,
49,
99,
100,
50,
102,
54,
103,
52,
55,
56,
104,
105,
106,
107,
108,
109,
57,
58,
110,
58,
112,
113
},
order {
single,
single,
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,
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,
double,
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,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 16,
top 19,
bottom 18,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 17,
bottom 22,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 25,
bottom 24,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 2,
bottom 19,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 30,
bottom 18,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 24,
bottom 26,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 20,
top 27,
bottom 39,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 31,
bottom 5,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 6,
top 35,
bottom 36,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 7,
top 31,
bottom 34,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 5,
top 43,
bottom 34,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 6,
top 46,
bottom 10,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 14,
top 48,
bottom 50,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 10,
top 54,
bottom 49,
below 103,
parity counterclockwise,
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,
113,
114
},
conformers {
{
x {
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 110177, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 115851, 10, -4 },
{ 14141, 10, -3 },
{ 3732, 10, -3 },
{ 133167, 10, -4 },
{ 158889, 10, -4 },
{ 159359, 10, -4 },
{ 2, 10, 0 },
{ 177255, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 115043, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 114922, 10, -4 },
{ 124162, 10, -4 },
{ 132924, 10, -4 },
{ 133039, 10, -4 },
{ 105044, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 116603, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 141526, 10, -4 },
{ 141757, 10, -4 },
{ 124394, 10, -4 },
{ 150243, 10, -4 },
{ 99911, 10, -4 },
{ 150359, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 15912, 10, -3 },
{ 45981, 10, -4 },
{ 159359, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 16824, 10, -3 },
{ 16836, 10, -3 },
{ 116083, 10, -4 },
{ 2, 10, 0 },
{ 177486, 10, -4 },
{ 177735, 10, -4 },
{ 186985, 10, -4 },
{ 187111, 10, -4 },
{ 111972, 10, -4 },
{ 92573, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 118548, 10, -4 },
{ 100403, 10, -4 },
{ 112765, 10, -4 },
{ 108827, 10, -4 },
{ 11886, 10, -3 },
{ 99251, 10, -4 },
{ 106215, 10, -4 },
{ 80622, 10, -4 },
{ 86182, 10, -4 },
{ 83913, 10, -4 },
{ 92382, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 116603, 10, -4 },
{ 122803, 10, -4 },
{ 116603, 10, -4 },
{ 112803, 10, -4 },
{ 106603, 10, -4 },
{ 100403, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 141829, 10, -4 },
{ 103978, 10, -4 },
{ 105232, 10, -4 },
{ 96729, 10, -4 },
{ 9459, 10, -3 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 45981, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 77331, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 146743, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 109884, 10, -4 },
{ 116226, 10, -4 },
{ 122281, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 177735, 10, -4 },
{ 2, 10, 0 },
{ 192306, 10, -4 },
{ 192504, 10, -4 },
{ 182551, 10, -4 }
},
y {
{ 7943, 10, -4 },
{ 7943, 10, -4 },
{ 27943, 10, -4 },
{ -26452, 10, -4 },
{ 27943, 10, -4 },
{ 7943, 10, -4 },
{ -2057, 10, -4 },
{ -37945, 10, -4 },
{ 7799, 10, -4 },
{ 7943, 10, -4 },
{ -37545, 10, -4 },
{ 8347, 10, -4 },
{ -32342, 10, -4 },
{ 27943, 10, -4 },
{ 899, 10, -3 },
{ 37943, 10, -4 },
{ 27943, 10, -4 },
{ 22943, 10, -4 },
{ 22943, 10, -4 },
{ -17716, 10, -4 },
{ 12943, 10, -4 },
{ 12943, 10, -4 },
{ -2057, 10, -4 },
{ -73, 10, -2 },
{ -22749, 10, -4 },
{ -73, 10, -2 },
{ -173, 10, -2 },
{ -1787, 10, -3 },
{ 22943, 10, -4 },
{ 7943, 10, -4 },
{ 12943, 10, -4 },
{ 37943, 10, -4 },
{ 47943, 10, -4 },
{ 12943, 10, -4 },
{ 7943, 10, -4 },
{ 22943, 10, -4 },
{ -22, 10, -2 },
{ -22199, 10, -4 },
{ -32746, 10, -4 },
{ -71, 10, -2 },
{ -9288, 10, -4 },
{ -17099, 10, -4 },
{ 27943, 10, -4 },
{ 12943, 10, -4 },
{ -165, 10, -3 },
{ 22943, 10, -4 },
{ -22342, 10, -4 },
{ 27943, 10, -4 },
{ 22943, 10, -4 },
{ 12943, 10, -4 },
{ -6684, 10, -4 },
{ -17099, 10, -4 },
{ -47943, 10, -4 },
{ 7943, 10, -4 },
{ -1007, 10, -4 },
{ -2256, 10, -3 },
{ -625, 10, -3 },
{ -17099, 10, -4 },
{ 31043, 10, -4 },
{ 19843, 10, -4 },
{ 21866, 10, -4 },
{ 28769, 10, -4 },
{ 6743, 10, -4 },
{ 6743, 10, -4 },
{ 1032, 10, -4 },
{ 37943, 10, -4 },
{ -1488, 10, -4 },
{ -8432, 10, -4 },
{ -25962, 10, -4 },
{ -2008, 10, -3 },
{ -23958, 10, -4 },
{ 29143, 10, -4 },
{ 13312, 10, -4 },
{ 4843, 10, -4 },
{ 2573, 10, -4 },
{ 7117, 10, -4 },
{ 14019, 10, -4 },
{ 31743, 10, -4 },
{ 37943, 10, -4 },
{ 44143, 10, -4 },
{ 47943, 10, -4 },
{ 54143, 10, -4 },
{ 47943, 10, -4 },
{ 6743, 10, -4 },
{ 4843, 10, -4 },
{ 29143, 10, -4 },
{ -28399, 10, -4 },
{ -26548, 10, -4 },
{ -6105, 10, -4 },
{ -3967, 10, -4 },
{ -1247, 10, -3 },
{ 33312, 10, -4 },
{ 31043, 10, -4 },
{ 22573, 10, -4 },
{ 6743, 10, -4 },
{ 21866, 10, -4 },
{ 28769, 10, -4 },
{ -5157, 10, -4 },
{ 32692, 10, -4 },
{ 32692, 10, -4 },
{ 10961, 10, -4 },
{ 29143, 10, -4 },
{ 6743, 10, -4 },
{ -48086, 10, -4 },
{ -54141, 10, -4 },
{ -47799, 10, -4 },
{ 13312, 10, -4 },
{ 4843, 10, -4 },
{ 2573, 10, -4 },
{ -2876, 10, -3 },
{ 34143, 10, -4 },
{ -3068, 10, -4 },
{ -20158, 10, -4 },
{ 12214, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
18,
20,
21,
22,
23,
25,
26,
26,
27,
29,
34,
35,
36,
37,
38,
40,
44,
49,
50,
51,
51,
52,
55,
56,
57
},
aid2 {
16,
3,
4,
2,
30,
2,
39,
27,
37,
38,
3,
6,
7,
43,
40,
42,
42,
6,
14,
54,
52,
55,
56,
57,
58,
58
}
}
}
}
}
},
charge 1,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 148, 10, 1 }
},
{
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 15
},
{
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 10
},
{
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 '00000371F07E3C000000000000000000000000000000000000003468
D1820000000000C14000001E00100800000D7CF19807320E83C006008802A0D208000200002420
000888810E08C81B373682B51AA7714027F0111FB987CBECFCCEC000030000180000C000061000
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 "[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4
-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-[(2S,4S,5S,6S)
-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-
tetrahydropyran-2-yl]oxy-2-methyl-tetrahydropyran-4-yl]-dimethyl-ammonium"
},
{
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 "[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4
-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-[[(2S,4S,5S,6S
)-4-hydroxy-5-[[(2S,5S,6S)-5-hydroxy-6-methyl-2-oxanyl]oxy]-6-methyl-2-oxanyl]
oxy]-2-methyl-4-oxanyl]-dimethylammonium"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S,4S,6R)-6-[[(1S,
3R,4R)-3-ethyl-3,10,12-trihydroxy-4-methoxycarbonyl-6,11-dioxo-2
,4-dihydro-1H-tetracen-1-yl]oxy]-3-[(2S,4S,5S,6
S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-y
l]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl]-dimethylazanium"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4
-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-[(2S,4S,5S,6S)
-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy
-2-methyloxan-4-yl]-dimethylazanium"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-4-methoxycarbonyl-3,
10,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]
-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-[(2S,5S,6S)-6-methyl-5-oxidanyl-oxan-2-y
l]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-4-yl]-dimethyl-azanium"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-4-carbomethoxy-3-ethyl-3,10,
12-trihydroxy-6,11-diketo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-[(2S,4S,5S,6S)-4
-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-te
trahydropyran-2-yl]oxy-2-methyl-tetrahydropyran-4-yl]-dimethyl-ammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-
7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)3
9(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,1
4,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,2
0-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CPUWOKRFRYWIHK-BPPBZOKFSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 38, 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 "814.36499508"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H56NO15+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "814.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)
O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)[NH+](C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O
)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O
6)C)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)[NH+](C)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 { 221, 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 "814.36499508"
}
},
count {
heavy-atom 58,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}