PC-Compounds ::= {
{
id {
id cid 5284373
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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22,
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26,
27,
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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,
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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,
193,
194,
195,
196
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
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c,
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c,
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c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
33,
33,
33,
34,
34,
34,
36,
36,
36,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
60,
61,
61,
61,
63,
63,
63,
65,
65,
65,
68,
68,
68,
69,
69,
69,
70,
70,
70,
72,
72,
72,
73,
73,
73,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
80,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
85,
85,
85
},
aid2 {
28,
127,
31,
32,
35,
37,
50,
62,
64,
66,
67,
71,
79,
24,
32,
42,
26,
31,
44,
25,
35,
45,
33,
50,
56,
37,
48,
125,
51,
62,
75,
49,
66,
151,
54,
71,
82,
64,
68,
83,
59,
79,
154,
67,
72,
172,
27,
31,
86,
29,
32,
87,
28,
37,
88,
39,
40,
89,
30,
90,
34,
91,
92,
38,
43,
93,
35,
36,
94,
46,
47,
95,
41,
96,
97,
55,
98,
99,
100,
101,
102,
103,
104,
105,
52,
53,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
61,
64,
126,
57,
62,
128,
59,
58,
67,
129,
131,
132,
133,
134,
135,
136,
60,
66,
130,
74,
137,
138,
139,
140,
69,
70,
141,
63,
142,
143,
73,
144,
65,
145,
146,
76,
147,
148,
77,
78,
149,
80,
81,
150,
71,
152,
153,
155,
156,
157,
158,
159,
160,
79,
84,
161,
162,
163,
164,
85,
165,
166,
167,
168,
169,
170,
171,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196
},
order {
single,
single,
double,
double,
double,
double,
double,
double,
double,
double,
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,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single
}
},
stereo {
tetrahedral {
center 24,
above 13,
top 27,
bottom 31,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 15,
top 29,
bottom 32,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 14,
top 28,
bottom 37,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 1,
top 26,
bottom 30,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 28,
top 38,
bottom 43,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 16,
top 36,
bottom 35,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 17,
top 61,
bottom 64,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 19,
top 57,
bottom 62,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 18,
top 58,
bottom 67,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 20,
top 60,
bottom 66,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 22,
top 50,
bottom 73,
below 144,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 23,
top 84,
bottom 79,
below 161,
parity counterclockwise,
type tetrahedral
},
planar {
left 55,
ltop 38,
lbottom 137,
right 74,
rtop 165,
rbottom 85,
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,
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121,
122,
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125,
126,
127,
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129,
130,
131,
132,
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135,
136,
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139,
140,
141,
142,
143,
144,
145,
146,
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149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
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164,
165,
166,
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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,
193,
194,
195,
196
},
conformers {
{
x {
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{ 156361, 10, -4 },
{ 72259, 10, -4 },
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{ 127051, 10, -4 },
{ 1187, 10, -2 },
{ 65888, 10, -4 },
{ 66513, 10, -4 },
{ 75259, 10, -4 }
},
y {
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{ -33565, 10, -4 },
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{ -46375, 10, -4 },
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{ -54236, 10, -4 },
{ 13345, 10, -4 },
{ -40922, 10, -4 },
{ -55393, 10, -4 },
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style {
annotation {
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aid1 {
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aid2 {
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}
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},
charge 0,
props {
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urn {
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urn {
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value binary '00000371F07FFC000000000000000000000000000000000000000000
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value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,
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value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,
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value sval "(3S,6S,9S,12R,15S,18
S,21S,24S,30S,33S)-30-ethyl-33-[(E,1
R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamet
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},
{
urn {
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},
value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,
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},
{
urn {
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},
value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,1
2,15,19,25,28-nonamethyl-33-[(E,1R,2R)-2-methyl-1-oxidanyl-hex-4-enyl]-6,9,18,
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},
value sval "(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,
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},
{
urn {
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software "InChI",
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},
value sval "InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65
-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69
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},
{
urn {
label "InChIKey",
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value sval "PMATZTZNYRCHOR-CGLBZJNRSA-N"
},
{
urn {
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value fval { 75, 10, -1 }
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urn {
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value sval "1201.84136802"
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urn {
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value sval "C62H111N11O12"
},
{
urn {
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value sval "1202.6"
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value sval "CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O
)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)
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value sval "CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O
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value fval { 279, 10, 0 }
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urn {
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value sval "1201.84136802"
}
},
count {
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atom-chiral-def 12,
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bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}