PC-Compounds ::= {
{
id {
id cid 6444399
},
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,
156,
157,
158,
159,
160,
161,
162,
163,
164
},
element {
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,
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,
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h,
h,
h,
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h,
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h,
h,
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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,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
61,
62,
62,
63,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
69,
69,
70,
71,
71,
71,
72,
72,
72,
73,
73,
74,
75,
75,
76,
76,
77,
77,
78,
78
},
aid2 {
19,
22,
20,
26,
21,
29,
28,
31,
32,
33,
26,
45,
27,
124,
35,
48,
43,
130,
49,
52,
53,
64,
56,
62,
58,
63,
55,
67,
66,
72,
65,
154,
77,
163,
78,
164,
20,
23,
79,
27,
80,
22,
25,
81,
30,
82,
24,
40,
83,
26,
41,
84,
27,
42,
85,
36,
86,
29,
30,
87,
34,
88,
89,
90,
32,
37,
91,
39,
92,
35,
43,
47,
38,
93,
94,
37,
95,
44,
96,
97,
98,
99,
39,
50,
100,
101,
102,
103,
104,
105,
106,
107,
108,
110,
111,
112,
46,
109,
45,
113,
114,
115,
116,
49,
117,
118,
119,
120,
121,
49,
51,
123,
122,
125,
126,
127,
54,
128,
129,
53,
60,
131,
57,
132,
61,
133,
56,
59,
134,
65,
135,
61,
136,
137,
59,
62,
138,
139,
140,
68,
141,
145,
69,
142,
64,
68,
143,
70,
146,
66,
144,
67,
147,
71,
148,
149,
70,
150,
151,
73,
152,
153,
74,
75,
155,
74,
156,
157,
76,
158,
77,
159,
78,
160,
161,
162
},
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,
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,
single,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 1,
top 20,
bottom 23,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 27,
bottom 19,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 22,
bottom 25,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 30,
bottom 21,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 19,
top 40,
bottom 24,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 26,
bottom 41,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 21,
top 42,
bottom 27,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 6,
bottom 24,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 25,
bottom 20,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 29,
bottom 30,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 34,
bottom 28,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 37,
bottom 32,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 31,
bottom 39,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 43,
bottom 35,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 8,
top 33,
bottom 37,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 34,
top 50,
bottom 39,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 9,
top 33,
bottom 46,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 8,
top 51,
bottom 49,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 10,
top 48,
bottom 46,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 10,
top 60,
bottom 53,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 11,
top 52,
bottom 57,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 14,
top 56,
bottom 59,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 12,
top 65,
bottom 55,
below 135,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 13,
top 59,
bottom 62,
below 138,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 12,
top 58,
bottom 69,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 13,
top 64,
bottom 68,
below 143,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 11,
top 70,
bottom 63,
below 146,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 16,
top 56,
bottom 66,
below 144,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 15,
top 67,
bottom 65,
below 147,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 14,
top 71,
bottom 66,
below 148,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 15,
top 75,
bottom 74,
below 155,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 17,
top 76,
bottom 78,
below 160,
parity clockwise,
type tetrahedral
},
planar {
left 54,
ltop 51,
lbottom 133,
right 61,
rtop 145,
rbottom 57,
parity opposite,
type planar
},
planar {
left 75,
ltop 72,
lbottom 158,
right 76,
rtop 159,
rbottom 77,
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,
156,
157,
158,
159,
160,
161,
162,
163,
164
},
conformers {
{
x {
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{ 29432, 10, -3 },
{ 249975, 10, -4 },
{ 22737, 10, -3 },
{ 200438, 10, -4 },
{ 304023, 10, -4 },
{ 287203, 10, -4 },
{ 198843, 10, -4 },
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{ 43986, 10, -4 },
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{ 28242, 10, -3 },
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{ 269082, 10, -4 },
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{ 48569, 10, -4 },
{ 3718, 10, -3 },
{ 29257, 10, -4 },
{ 38987, 10, -4 },
{ 2, 10, 0 }
},
y {
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{ 3718, 10, -4 },
{ 23226, 10, -4 },
{ 2081, 10, -4 },
{ 12048, 10, -4 },
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{ 4095, 10, -4 },
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{ 20799, 10, -4 },
{ -7243, 10, -4 },
{ 16078, 10, -4 },
{ 8249, 10, -4 },
{ 19278, 10, -4 },
{ 403, 10, -4 },
{ 4471, 10, -4 },
{ 12904, 10, -4 },
{ 2771, 10, -4 },
{ 28559, 10, -4 },
{ -5326, 10, -4 },
{ 118, 10, -4 },
{ -4706, 10, -4 },
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{ 24008, 10, -4 },
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{ -26029, 10, -4 },
{ 30796, 10, -4 },
{ 3517, 10, -4 },
{ -4045, 10, -4 },
{ -13979, 10, -4 },
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}
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}
}
},
charge 0,
props {
{
urn {
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urn {
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value binary '00000371F07C3E000000000000000000000000000001200000002448
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value sval "(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,3
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},
value sval "(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,3
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{
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value sval "(1R,3S,6R,8S,10R,12S
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33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-
4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol"
},
{
urn {
label "IUPAC Name",
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value sval "(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,3
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},
{
urn {
label "IUPAC Name",
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source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,3
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-3,4-bis(oxidanyl)but-1-enyl]-43,44,49,54,58-pentamethyl-spiro[2,7,11,17,21,26
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8.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2
'-oxolane]-19,48,59-triol"
},
{
urn {
label "IUPAC Name",
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},
value sval "(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,3
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'-tetrahydrofuran]-19,48,59-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
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},
value sval "InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(6
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},
{
urn {
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value fval { 34, 10, -1 }
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},
value sval "C60H86O18"
},
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},
value sval "1095.3"
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},
value sval "CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CCCO5)C)C)O)C)OC6CC7C
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},
{
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},
value sval "C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[
C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]
8[C@@H](O7)C/C=C/C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C
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},
value fval { 221, 10, 0 }
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urn {
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},
value sval "1094.58141589"
}
},
count {
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atom-chiral 32,
atom-chiral-def 32,
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bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}