PC-Compounds ::= {
{
id {
id cid 66561293
},
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,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192
},
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,
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,
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,
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,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
44,
44,
44,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
52,
53,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
61,
61,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
70,
70,
71,
71,
72,
72,
72,
73,
73,
74,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
78,
79,
80,
80,
80,
81,
81,
82,
82,
82,
83,
83,
83,
84,
85,
85,
86,
86,
87,
87,
88,
88,
89,
89,
90,
90,
90,
91,
92,
92,
92
},
aid2 {
38,
131,
43,
132,
46,
59,
50,
60,
53,
62,
54,
139,
59,
65,
61,
70,
60,
62,
63,
145,
64,
151,
68,
78,
70,
83,
71,
86,
69,
165,
69,
76,
174,
77,
175,
79,
176,
81,
180,
84,
181,
86,
90,
85,
182,
87,
186,
88,
187,
89,
191,
91,
192,
30,
31,
34,
44,
32,
41,
93,
35,
38,
48,
33,
42,
49,
39,
40,
94,
39,
95,
96,
36,
45,
37,
47,
97,
43,
50,
54,
43,
98,
99,
100,
46,
55,
56,
45,
101,
102,
51,
103,
104,
105,
106,
107,
108,
109,
51,
110,
52,
111,
112,
113,
114,
115,
116,
117,
118,
53,
119,
120,
121,
53,
57,
58,
122,
123,
124,
125,
126,
127,
128,
129,
130,
133,
134,
135,
136,
137,
138,
61,
140,
66,
63,
141,
67,
64,
142,
65,
68,
69,
143,
72,
73,
74,
75,
71,
144,
77,
146,
76,
147,
148,
149,
150,
80,
152,
153,
154,
155,
82,
156,
79,
157,
81,
158,
79,
85,
159,
160,
161,
162,
163,
84,
164,
166,
167,
168,
84,
87,
169,
170,
171,
172,
88,
173,
177,
178,
89,
179,
91,
183,
91,
92,
184,
185,
188,
189,
190
},
order {
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,
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,
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,
double,
single,
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
}
},
stereo {
tetrahedral {
center 29,
above 30,
top 34,
bottom 31,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 32,
bottom 41,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 29,
top 35,
bottom 38,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 30,
top 42,
bottom 33,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 32,
top 39,
bottom 40,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 35,
top 37,
bottom 47,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 36,
top 43,
bottom 50,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 1,
top 43,
bottom 31,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 2,
top 37,
bottom 38,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 3,
top 51,
bottom 40,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 4,
top 53,
bottom 37,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 5,
top 50,
bottom 52,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 3,
top 61,
bottom 7,
below 140,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 8,
top 59,
bottom 63,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 11,
top 64,
bottom 61,
below 142,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 12,
top 63,
bottom 65,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 7,
top 64,
bottom 69,
below 143,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 13,
top 64,
bottom 71,
below 144,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 8,
top 77,
bottom 14,
below 146,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 15,
top 68,
bottom 76,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 18,
top 79,
bottom 71,
below 157,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 19,
top 70,
bottom 81,
below 158,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 13,
top 79,
bottom 85,
below 159,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 20,
top 78,
bottom 76,
below 160,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 21,
top 84,
bottom 77,
below 164,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 83,
above 14,
top 84,
bottom 87,
below 169,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 22,
top 81,
bottom 83,
below 170,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 15,
top 88,
bottom 23,
below 173,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 88,
above 26,
top 86,
bottom 89,
below 179,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 89,
above 27,
top 88,
bottom 91,
below 183,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 90,
above 23,
top 92,
bottom 91,
below 184,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 91,
above 28,
top 90,
bottom 89,
below 185,
parity counterclockwise,
type tetrahedral
},
planar {
left 66,
ltop 60,
lbottom 72,
right 73,
rtop 80,
rbottom 152,
parity same,
type planar
},
planar {
left 67,
ltop 62,
lbottom 74,
right 75,
rtop 156,
rbottom 82,
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,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192
},
conformers {
{
x {
{ 129986, 10, -4 },
{ 130065, 10, -4 },
{ 103312, 10, -4 },
{ 121066, 10, -4 },
{ 102911, 10, -4 },
{ 127304, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 112405, 10, -4 },
{ 85591, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 120632, 10, -4 },
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{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
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{ 112687, 10, -4 },
{ 95002, 10, -4 },
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{ 103312, 10, -4 },
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{ 94651, 10, -4 },
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{ 3403, 10, -3 },
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{ 25369, 10, -4 },
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{ 88892, 10, -4 },
{ 92904, 10, -4 },
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{ 123264, 10, -4 },
{ 128265, 10, -4 },
{ 121063, 10, -4 },
{ 89582, 10, -4 },
{ 108687, 10, -4 },
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{ 8784, 10, -3 },
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{ 135434, 10, -4 },
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{ 133422, 10, -4 },
{ 94651, 10, -4 },
{ 100021, 10, -4 },
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{ 68671, 10, -4 },
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{ 54641, 10, -4 },
{ 135286, 10, -4 },
{ 143755, 10, -4 },
{ 141486, 10, -4 },
{ 71962, 10, -4 },
{ 135095, 10, -4 },
{ 105898, 10, -4 },
{ 108102, 10, -4 },
{ 99616, 10, -4 },
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props {
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urn {
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datatype uint,
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value ival 1
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{
urn {
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urn {
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urn {
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urn {
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value binary '00000371F07C3E000000000000000000000000000000000000003468
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},
value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS
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0-[(E)-2-methylbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8
,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihy
droxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahyd
ropyran-2-yl]oxy-tetrahydropyran-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5
-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carbox
ylic acid"
},
{
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label "IUPAC Name",
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value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS
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0-[(E)-2-methyl-1-oxobut-2-enoxy]-9-[(Z)-2-methyl-1-oxobut-2-enoxy]-1,2,3,4a,5
,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,
5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2
-oxanyl]oxy]-2-oxanyl]-3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(
hydroxymethyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
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source "openeye.com",
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value sval "(2S,3R,4R,5R,6R)-6-[[(3
S,4aR,6aR,6bS,7R,8S
,8aR,9R,10R,12aS,14aR<
/I>,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,
6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-
9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-
yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5
-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
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version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS
,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1
0-[(E)-2-methylbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8
,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihy
droxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl
]oxyoxan-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyme
thyl)oxan-2-yl]oxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS
,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methy
lbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]oxy-7,8-bis(oxidanyl)-1,2,3,4a,5,6
,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-6-(h
ydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4
,5-bis(oxidanyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(ox
idanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS
,14aR,14bR)-7,8-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-
2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-methylol-1,2,3,4a,5,6,7,8,9,10,1
2,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6
-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]o
xy-tetrahydropyran-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-
methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C64H100O28/c1-13-25(3)53(81)90-49-50(91-54(82)26(
4)14-2)63(24-67)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-
61(33,11)62(28,12)46(77)47(63)78)87-57-44(89-56-42(75)39(72)36(69)31(23-66)86-
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},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
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software "InChI",
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release "2019.06.18"
},
value sval "BBISIWLWHYGXMS-JFCOUDJOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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version "3.0",
source "sioc-ccbg.ac.cn",
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},
value fval { 8, 10, -1 }
},
{
urn {
label "Mass",
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},
value sval "1316.64011253"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C64H100O28"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1317.5"
},
{
urn {
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},
value sval "CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(
C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)(C7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O
)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C(=CC)C"
},
{
urn {
label "SMILES",
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datatype string,
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software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]
([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([
C@]([C@H](O6)C(=O)O)([C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C
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},
{
urn {
label "Topological",
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datatype double,
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source "xemistry.com",
release "2019.06.18"
},
value fval { 458, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
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},
value sval "1316.64011253"
}
},
count {
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atom-chiral-def 32,
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bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}