PC-Compounds ::= {
{
id {
id cid 6444009
},
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,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155
},
element {
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,
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,
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,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
49,
49,
49,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
63,
63,
63,
64,
65,
65,
65,
66,
66,
66,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
71,
71,
71
},
aid2 {
22,
26,
26,
29,
27,
31,
27,
32,
23,
36,
24,
50,
25,
48,
34,
37,
36,
42,
34,
44,
28,
98,
30,
99,
33,
107,
35,
111,
38,
114,
41,
64,
39,
120,
43,
123,
48,
50,
64,
27,
28,
72,
24,
29,
73,
25,
74,
26,
75,
76,
77,
30,
78,
40,
79,
32,
80,
33,
34,
81,
43,
82,
35,
83,
84,
37,
85,
38,
86,
45,
87,
39,
88,
41,
89,
90,
91,
92,
42,
93,
49,
94,
95,
96,
46,
47,
97,
100,
101,
102,
51,
103,
104,
53,
105,
106,
52,
108,
109,
110,
54,
55,
112,
113,
60,
63,
115,
59,
116,
117,
56,
118,
119,
57,
121,
122,
58,
124,
125,
61,
126,
127,
62,
128,
129,
65,
130,
131,
66,
132,
133,
62,
134,
135,
136,
137,
138,
139,
140,
67,
68,
141,
142,
143,
144,
145,
69,
70,
146,
147,
148,
149,
150,
151,
71,
152,
153,
154,
155
},
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,
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,
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,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 1,
top 27,
bottom 28,
below 72,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 24,
bottom 29,
below 73,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 23,
bottom 25,
below 74,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 24,
bottom 26,
below 75,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 2,
bottom 25,
below 76,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 4,
bottom 22,
below 77,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 22,
bottom 30,
below 78,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 2,
top 23,
bottom 40,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 12,
top 28,
bottom 32,
below 80,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 3,
top 33,
bottom 34,
below 81,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 30,
bottom 43,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 13,
top 31,
bottom 35,
below 83,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 8,
top 10,
bottom 31,
below 84,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 14,
top 33,
bottom 37,
below 85,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 5,
top 9,
bottom 38,
below 86,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 8,
top 35,
bottom 45,
below 87,
parity any,
type tetrahedral
},
tetrahedral {
center 38,
above 15,
top 36,
bottom 39,
below 88,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 17,
top 38,
bottom 41,
below 89,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 16,
top 39,
bottom 42,
below 93,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 9,
top 41,
bottom 49,
below 94,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 10,
top 46,
bottom 47,
below 97,
parity any,
type tetrahedral
},
tetrahedral {
center 52,
above 48,
top 60,
bottom 63,
below 115,
parity any,
type tetrahedral
},
planar {
left 67,
ltop 64,
lbottom 69,
right 70,
rtop 152,
rbottom 71,
parity opposite,
type planar
}
},
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,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155
},
conformers {
{
x {
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{ 143209, 10, -4 },
{ 235524, 10, -4 },
{ 216741, 10, -4 },
{ 110956, 10, -4 },
{ 65857, 10, -4 },
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{ 229267, 10, -4 },
{ 93636, 10, -4 },
{ 225431, 10, -4 },
{ 197972, 10, -4 },
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{ 84976, 10, -4 },
{ 214113, 10, -4 },
{ 110956, 10, -4 },
{ 9482, 10, -3 },
{ 126886, 10, -4 },
{ 159286, 10, -4 },
{ 220369, 10, -4 },
{ 204228, 10, -4 },
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{ 2006, 10, -2 },
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{ 2, 10, 0 },
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{ 55895, 10, -4 },
{ 73024, 10, -4 },
{ 55895, 10, -4 },
{ 53625, 10, -4 },
{ 62095, 10, -4 }
},
y {
{ 80728, 10, -4 },
{ 92242, 10, -4 },
{ 22991, 10, -4 },
{ 42543, 10, -4 },
{ 81116, 10, -4 },
{ 7642, 10, -3 },
{ 107305, 10, -4 },
{ -37189, 10, -4 },
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{ -71476, 10, -4 },
{ 65947, 10, -4 },
{ 4731, 10, -3 },
{ -2766, 10, -4 },
{ -14725, 10, -4 },
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{ 61116, 10, -4 },
{ 51116, 10, -4 },
{ 23906, 10, -4 },
{ 107909, 10, -4 },
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{ 46116, 10, -4 },
{ 59663, 10, -4 },
{ 91116, 10, -4 },
{ 91398, 10, -4 },
{ 97311, 10, -4 },
{ 93649, 10, -4 },
{ 51862, 10, -4 },
{ 58146, 10, -4 },
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{ 48827, 10, -4 },
{ -9038, 10, -4 },
{ 41026, 10, -4 },
{ -11333, 10, -4 },
{ -4146, 10, -3 },
{ -18747, 10, -4 },
{ 76116, 10, -4 },
{ -28564, 10, -4 },
{ 66116, 10, -4 },
{ 61116, 10, -4 },
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{ -30561, 10, -4 },
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{ -103965, 10, -4 },
{ 112604, 10, -4 },
{ 81116, 10, -4 },
{ 5367, 10, -3 },
{ -123513, 10, -4 },
{ 122598, 10, -4 },
{ -113457, 10, -4 },
{ 25114, 10, -4 },
{ -123181, 10, -4 },
{ -6785, 10, -4 },
{ -113387, 10, -4 },
{ -39271, 10, -4 },
{ -120928, 10, -4 },
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{ 45671, 10, -4 },
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{ 4305, 10, -3 },
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{ 36189, 10, -4 },
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{ 8162, 10, -3 },
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{ 27048, 10, -4 },
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{ 41532, 10, -4 },
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{ 18128, 10, -4 },
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{ -116604, 10, -4 },
{ -107811, 10, -4 },
{ -37208, 10, -4 },
{ -37836, 10, -4 },
{ -123871, 10, -4 },
{ -116065, 10, -4 },
{ 122148, 10, -4 },
{ 129186, 10, -4 },
{ -96514, 10, -4 },
{ -90429, 10, -4 },
{ -69264, 10, -4 },
{ -66413, 10, -4 },
{ 132767, 10, -4 },
{ 130203, 10, -4 },
{ 121818, 10, -4 },
{ -127477, 10, -4 },
{ -135283, 10, -4 },
{ 138107, 10, -4 },
{ 144087, 10, -4 },
{ 137674, 10, -4 },
{ -142012, 10, -4 },
{ -142523, 10, -4 },
{ -13377, 10, -3 },
{ 56485, 10, -4 },
{ 54216, 10, -4 },
{ 45746, 10, -4 },
{ 33016, 10, -4 },
{ 36485, 10, -4 },
{ 28016, 10, -4 },
{ 25746, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
41,
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},
aid2 {
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6,
7,
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5,
45,
15,
17,
16,
49,
47,
63
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
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value ival 1
},
{
urn {
label "Compound Complexity",
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software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 167, 10, 1 }
},
{
urn {
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name "Hydrogen Bond Acceptor",
datatype uint,
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source "Xemistry GmbH",
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},
value ival 21
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
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datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 14
},
{
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 '00000371F07C3E000000000000000000000000000000000000002448
91200000000000000000001A00000800000D14B08003020800000600880220D208000000000000
00000801000040111412002100225000050000072181C8E8AC8800000000000000000000000000
000000000000000000'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 "[30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy
-tetrahydropyran-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimet
hyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]t
ritriacontan-33-yl] 2-methylbutanoate"
},
{
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 "2-methylbutanoic acid
[30-[[3,4-dihydroxy-6-methyl-5-[(E)-2-methyl-1-oxobut-2-enoxy]-2-oxanyl]oxy]-
4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9
,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] ester"
},
{
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 "[30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-en
oyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-2
7-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.0<
SUP>10,15]tritriacontan-33-yl] 2-methylbutanoate"
},
{
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 "[30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy
oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-1
7-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan
-33-yl] 2-methylbutanoate"
},
{
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 "[6-(hydroxymethyl)-13,31-dimethyl-30-[6-methyl-5-[(E)-2-me
thylbut-2-enoyl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-4,5,11,12-tetrakis(oxidanyl
)-27-oxidanylidene-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.
010,15]tritriacontan-33-yl] 2-methylbutanoate"
},
{
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 "2-methylbutyric acid
[17-amyl-30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-tetrahydro
pyran-2-yl]oxy-4,5,11,12-tetrahydroxy-27-keto-13,31-dimethyl-6-methylol-2,7,9,
14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-2
0-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63
-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)3
3(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/b25-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DGRGOOVTCYVEDQ-KIBLKLHPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 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 "1020.55050968"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C50H84O21"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1021.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3
OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(=CC)C)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 "CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3
OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)/C(=C/C)/C)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 { 294, 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 "1020.55050968"
}
},
count {
heavy-atom 71,
atom-chiral 22,
atom-chiral-def 0,
atom-chiral-undef 22,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}