PC-Compounds ::= {
{
id {
id cid 71499307
},
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
},
element {
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
22,
23,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
52,
52,
53,
53,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
58,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
63,
63,
64,
65,
65,
65,
66,
66,
66,
68,
69,
70,
70,
70,
71,
71,
72,
73,
73,
75,
76,
76,
77,
77,
78,
78,
78,
79
},
aid2 {
36,
52,
37,
52,
66,
51,
133,
51,
57,
69,
54,
143,
55,
73,
62,
149,
68,
151,
67,
73,
78,
72,
153,
74,
155,
74,
76,
158,
77,
159,
79,
160,
80,
161,
80,
56,
63,
70,
24,
25,
27,
38,
24,
26,
34,
40,
37,
81,
30,
33,
41,
28,
29,
82,
29,
83,
84,
36,
46,
47,
85,
86,
31,
42,
32,
43,
87,
35,
44,
49,
35,
88,
89,
39,
90,
91,
92,
93,
39,
94,
42,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
45,
107,
108,
48,
109,
110,
48,
50,
51,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
55,
125,
54,
57,
58,
59,
56,
60,
62,
126,
61,
127,
67,
128,
63,
129,
130,
64,
69,
65,
131,
132,
64,
134,
135,
68,
136,
137,
138,
71,
67,
139,
140,
68,
74,
141,
142,
72,
144,
145,
146,
75,
147,
75,
76,
148,
150,
77,
152,
79,
154,
79,
80,
156,
157
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 24,
top 27,
bottom 25,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 24,
top 34,
bottom 26,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 22,
top 23,
bottom 37,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 22,
top 30,
bottom 33,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 23,
top 29,
bottom 28,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 32,
bottom 43,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 31,
top 35,
bottom 44,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 1,
top 39,
bottom 28,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 43,
top 48,
bottom 50,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 1,
top 3,
bottom 55,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 54,
top 57,
bottom 58,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 7,
top 53,
bottom 56,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 52,
bottom 62,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 21,
top 54,
bottom 61,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 67,
bottom 53,
below 128,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 9,
top 68,
bottom 55,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 3,
top 68,
bottom 74,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 10,
top 62,
bottom 66,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 8,
top 76,
bottom 12,
below 148,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 16,
top 73,
bottom 77,
below 152,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 17,
top 79,
bottom 76,
below 154,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 12,
top 79,
bottom 80,
below 156,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 18,
top 77,
bottom 78,
below 157,
parity clockwise,
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,
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
},
conformers {
{
x {
{ 121909, 10, -4 },
{ 104959, 10, -4 },
{ 104589, 10, -4 },
{ 111986, 10, -4 },
{ 97121, 10, -4 },
{ 2314, 10, -4 },
{ 31561, 10, -4 },
{ 121909, 10, -4 },
{ 104589, 10, -4 },
{ 87268, 10, -4 },
{ 0, 10, 0 },
{ 113249, 10, -4 },
{ 0, 10, 0 },
{ 78608, 10, -4 },
{ 87268, 10, -4 },
{ 13923, 10, -3 },
{ 13923, 10, -3 },
{ 121909, 10, -4 },
{ 104589, 10, -4 },
{ 95929, 10, -4 },
{ 41607, 10, -4 },
{ 13092, 10, -3 },
{ 122159, 10, -4 },
{ 122279, 10, -4 },
{ 130881, 10, -4 },
{ 131159, 10, -4 },
{ 140039, 10, -4 },
{ 131285, 10, -4 },
{ 14016, 10, -3 },
{ 122202, 10, -4 },
{ 122001, 10, -4 },
{ 130961, 10, -4 },
{ 139962, 10, -4 },
{ 112659, 10, -4 },
{ 140002, 10, -4 },
{ 121909, 10, -4 },
{ 1136, 10, -2 },
{ 140761, 10, -4 },
{ 112534, 10, -4 },
{ 113518, 10, -4 },
{ 140736, 10, -4 },
{ 113561, 10, -4 },
{ 112462, 10, -4 },
{ 131003, 10, -4 },
{ 112253, 10, -4 },
{ 141284, 10, -4 },
{ 136351, 10, -4 },
{ 121586, 10, -4 },
{ 139563, 10, -4 },
{ 102254, 10, -4 },
{ 10712, 10, -3 },
{ 113249, 10, -4 },
{ 16897, 10, -4 },
{ 25133, 10, -4 },
{ 113249, 10, -4 },
{ 3337, 10, -3 },
{ 866, 10, -3 },
{ 22392, 10, -4 },
{ 16897, 10, -4 },
{ 25133, 10, -4 },
{ 3337, 10, -3 },
{ 104589, 10, -4 },
{ 35918, 10, -4 },
{ 25133, 10, -4 },
{ 16897, 10, -4 },
{ 95929, 10, -4 },
{ 866, 10, -3 },
{ 95929, 10, -4 },
{ 866, 10, -3 },
{ 48418, 10, -4 },
{ 25133, 10, -4 },
{ 866, 10, -3 },
{ 121909, 10, -4 },
{ 87268, 10, -4 },
{ 16897, 10, -4 },
{ 13057, 10, -3 },
{ 13057, 10, -3 },
{ 113249, 10, -4 },
{ 121909, 10, -4 },
{ 104589, 10, -4 },
{ 129624, 10, -4 },
{ 138553, 10, -4 },
{ 14616, 10, -3 },
{ 142062, 10, -4 },
{ 142318, 10, -4 },
{ 146256, 10, -4 },
{ 11474, 10, -3 },
{ 14203, 10, -3 },
{ 146074, 10, -4 },
{ 110637, 10, -4 },
{ 106539, 10, -4 },
{ 146106, 10, -4 },
{ 142115, 10, -4 },
{ 127285, 10, -4 },
{ 141861, 10, -4 },
{ 146863, 10, -4 },
{ 139661, 10, -4 },
{ 106438, 10, -4 },
{ 110376, 10, -4 },
{ 116638, 10, -4 },
{ 10816, 10, -3 },
{ 110397, 10, -4 },
{ 139683, 10, -4 },
{ 146846, 10, -4 },
{ 141789, 10, -4 },
{ 10818, 10, -3 },
{ 106334, 10, -4 },
{ 110484, 10, -4 },
{ 137107, 10, -4 },
{ 133116, 10, -4 },
{ 141332, 10, -4 },
{ 147484, 10, -4 },
{ 141237, 10, -4 },
{ 131006, 10, -4 },
{ 139493, 10, -4 },
{ 141697, 10, -4 },
{ 125541, 10, -4 },
{ 117558, 10, -4 },
{ 142725, 10, -4 },
{ 144896, 10, -4 },
{ 136401, 10, -4 },
{ 102158, 10, -4 },
{ 96055, 10, -4 },
{ 10235, 10, -3 },
{ 113249, 10, -4 },
{ 118618, 10, -4 },
{ 36284, 10, -4 },
{ 496, 10, -4 },
{ 2376, 10, -3 },
{ 16795, 10, -4 },
{ 27254, 10, -4 },
{ 31239, 10, -4 },
{ 108803, 10, -4 },
{ 39476, 10, -4 },
{ 3549, 10, -3 },
{ 109958, 10, -4 },
{ 4184, 10, -3 },
{ 34989, 10, -4 },
{ 12912, 10, -4 },
{ 20882, 10, -4 },
{ 95929, 10, -4 },
{ 90559, 10, -4 },
{ 32638, 10, -4 },
{ 43879, 10, -4 },
{ 52641, 10, -4 },
{ 52957, 10, -4 },
{ 30503, 10, -4 },
{ 127279, 10, -4 },
{ 9922, 10, -3 },
{ 16897, 10, -4 },
{ 87268, 10, -4 },
{ 135939, 10, -4 },
{ 0, 10, 0 },
{ 13057, 10, -3 },
{ 73239, 10, -4 },
{ 10788, 10, -3 },
{ 11654, 10, -3 },
{ 13923, 10, -3 },
{ 144599, 10, -4 },
{ 127279, 10, -4 },
{ 109958, 10, -4 }
},
y {
{ 631, 10, -2 },
{ 105002, 10, -4 },
{ 631, 10, -2 },
{ 168819, 10, -4 },
{ 159928, 10, -4 },
{ 86751, 10, -4 },
{ 69051, 10, -4 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 62201, 10, -4 },
{ 281, 10, -2 },
{ 110244, 10, -4 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 331, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ 76712, 10, -4 },
{ 110102, 10, -4 },
{ 94653, 10, -4 },
{ 105069, 10, -4 },
{ 120102, 10, -4 },
{ 8941, 10, -3 },
{ 105069, 10, -4 },
{ 78561, 10, -4 },
{ 94653, 10, -4 },
{ 125069, 10, -4 },
{ 135483, 10, -4 },
{ 140795, 10, -4 },
{ 125206, 10, -4 },
{ 8941, 10, -3 },
{ 135622, 10, -4 },
{ 731, 10, -2 },
{ 110035, 10, -4 },
{ 111877, 10, -4 },
{ 78561, 10, -4 },
{ 99687, 10, -4 },
{ 118404, 10, -4 },
{ 120035, 10, -4 },
{ 140653, 10, -4 },
{ 151645, 10, -4 },
{ 151501, 10, -4 },
{ 78638, 10, -4 },
{ 6994, 10, -3 },
{ 157034, 10, -4 },
{ 145895, 10, -4 },
{ 151346, 10, -4 },
{ 160083, 10, -4 },
{ 581, 10, -2 },
{ 81467, 10, -4 },
{ 76712, 10, -4 },
{ 481, 10, -2 },
{ 81467, 10, -4 },
{ 76712, 10, -4 },
{ 88442, 10, -4 },
{ 90978, 10, -4 },
{ 67201, 10, -4 },
{ 90978, 10, -4 },
{ 431, 10, -2 },
{ 88442, 10, -4 },
{ 95733, 10, -4 },
{ 62446, 10, -4 },
{ 581, 10, -2 },
{ 67201, 10, -4 },
{ 481, 10, -2 },
{ 95733, 10, -4 },
{ 6939, 10, -3 },
{ 105244, 10, -4 },
{ 105244, 10, -4 },
{ 331, 10, -2 },
{ 631, 10, -2 },
{ 109999, 10, -4 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 100791, 10, -4 },
{ 85217, 10, -4 },
{ 104079, 10, -4 },
{ 11093, 10, -3 },
{ 88841, 10, -4 },
{ 95785, 10, -4 },
{ 131064, 10, -4 },
{ 119361, 10, -4 },
{ 126243, 10, -4 },
{ 95271, 10, -4 },
{ 8842, 10, -3 },
{ 134537, 10, -4 },
{ 141451, 10, -4 },
{ 7001, 10, -3 },
{ 105775, 10, -4 },
{ 112977, 10, -4 },
{ 117978, 10, -4 },
{ 79693, 10, -4 },
{ 72749, 10, -4 },
{ 105044, 10, -4 },
{ 102807, 10, -4 },
{ 94329, 10, -4 },
{ 112294, 10, -4 },
{ 117351, 10, -4 },
{ 124514, 10, -4 },
{ 123115, 10, -4 },
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props {
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urn {
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value binary '00000371F07E3E000000000000000000000000000001200000003C68
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},
value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
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xy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic
acid;(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,1
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},
{
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value sval "(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,
8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,
4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydr
oxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic
acid;(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,1
2-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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value sval "(2S,3S,4S,5R,6R)-6-[(2<
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,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dih
ydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic
acid;(4R,4aS,7aR,12bS)-4a
,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methan
obenzofuro[3,2-e]isoquinolin-7-one"
},
{
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},
value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
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xyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic
acid;(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,1
2-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
urn {
label "IUPAC Name",
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software "Lexichem TK",
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},
value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanyli
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,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic
acid;(4R,4aS,7aR,12bS)-3-methyl-4a,9-bis(oxidanyl)-2,4,5,6,7a,13-hexahydro-1H
-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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},
value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,
4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydr
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acid;(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,1
2-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
urn {
label "InChI",
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},
value sval "InChI=1S/C42H62O16.C17H19NO4/c1-37(2)21-8-11-42(7)31(20(43
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value sval "KVVLTWSNDVZZLN-YQCWDJBISA-N"
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value sval "1123.53519397"
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{
urn {
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},
value sval "C59H81NO20"
},
{
urn {
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},
value sval "1124.3"
},
{
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},
value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5
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},
{
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},
value sval "C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@
H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O
)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.CN1CC[C@]23[C@@H
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},
value fval { 337, 10, 0 }
},
{
urn {
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},
value sval "1123.53519397"
}
},
count {
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bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}